Butyl chloride
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Butyl chloride
- DrugBank Accession Number
- DB11534
- Background
Not Available
- Type
- Small Molecule
- Groups
- Vet approved
- Structure
- Weight
- Average: 92.57
Monoisotopic: 92.039278 - Chemical Formula
- C4H9Cl
- Synonyms
- n-Butyl chloride
- n-Propylcarbinyl chloride
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom.
- Kingdom
- Organic compounds
- Super Class
- Organohalogen compounds
- Class
- Organochlorides
- Sub Class
- Not Available
- Direct Parent
- Organochlorides
- Alternative Parents
- Hydrocarbon derivatives / Alkyl chlorides
- Substituents
- Aliphatic acyclic compound / Alkyl chloride / Alkyl halide / Hydrocarbon derivative / Organochloride
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ZP7R667SGD
- CAS number
- 109-69-3
- InChI Key
- VFWCMGCRMGJXDK-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
- IUPAC Name
- 1-chlorobutane
- SMILES
- CCCCCl
References
- General References
- Strong MJ, Garruto RM: Potentiation in the neurotoxic induction of experimental chronic neurodegenerative disorders: N-butyl benzenesulfonamide and aluminum chloride. Neurotoxicology. 1991 Fall;12(3):415-25. [Article]
- Kim SJ, Dwiatmoko AA, Choi JW, Suh YW, Suh DJ, Oh M: Cellulose pretreatment with 1-n-butyl-3-methylimidazolium chloride for solid acid-catalyzed hydrolysis. Bioresour Technol. 2010 Nov;101(21):8273-9. doi: 10.1016/j.biortech.2010.06.047. Epub 2010 Jul 1. [Article]
- Malihan LB, Nisola GM, Chung WJ: Brown algae hydrolysis in 1-n-butyl-3-methylimidazolium chloride with mineral acid catalyst system. Bioresour Technol. 2012 Aug;118:545-52. doi: 10.1016/j.biortech.2012.05.091. Epub 2012 May 26. [Article]
- Amato JS, Chung JY, Cvetovich RJ, Gong X, McLaughlin M, Reamer RA: Synthesis of 1-tert-butyl-4-chloropiperidine: generation of an N-tert-butyl group by the reaction of a dimethyliminium salt with methylmagnesium chloride. J Org Chem. 2005 Mar 4;70(5):1930-3. [Article]
- Kosuge T, Yokota M, Sawanishi H: Photochemical reactions on heterocyclic compounds. I. Nitration of quinoline 1-oxide with nitrosyl chloride and n-butyl nitrite. Chem Pharm Bull (Tokyo). 1965 Dec;13(12):1480-1. [Article]
- Li Y, Li Y, Niu X, Jie L, Shang X, Guo J, Li Q: Synthesis and antitumor activity of a new mixed-ligand complex di-n-butyl-(4-chlorobenzohydroxamato)tin(IV) chloride. J Inorg Biochem. 2008 Sep;102(9):1731-5. doi: 10.1016/j.jinorgbio.2008.05.002. Epub 2008 May 13. [Article]
- Foerster EH, Mason MF: Preliminary studies on the use of n-butyl chloride as an extractant in a drug screening procedure. J Forensic Sci. 1974 Jan;19(1):155-62. [Article]
- Maroz A, Hermann R, Naumov S, Brede O: Ionization of aniline and its N-methyl and N-phenyl substituted derivatives by (free) electron transfer to n-butyl chloride parent radical cations. J Phys Chem A. 2005 Jun 2;109(21):4690-6. [Article]
- Shibata MA, Nakanishi K, Shibata M, Masui T, Miyata Y, Ito N: Promoting effect of sodium chloride in 2-stage urinary bladder carcinogenesis in rats initiated by N-butyl-N-(4-hydroxybutyl)nitrosamine. Urol Res. 1986;14(4):201-6. [Article]
- WELTER CJ, JOHNSON DR: Effect of combined arecoline hydrobromide and n-butyl chloride complex on parasites of dogs. J Am Vet Med Assoc. 1962 Jan 1;140:62-4. [Article]
- External Links
- ChemSpider
- 7714
- 19900
- ChEMBL
- CHEMBL47259
- ZINC
- ZINC000001586730
- Wikipedia
- Butyl_chloride
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.751 mg/mL ALOGPS logP 2.37 ALOGPS logP 2.16 Chemaxon logS -2.1 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 25.19 m3·mol-1 Chemaxon Polarizability 10.39 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 123.45093 predictedDeepCCS 1.0 (2019) [M+H]+ 125.34633 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.17865 predictedDeepCCS 1.0 (2019)
Drug created at February 26, 2016 17:37 / Updated at June 12, 2020 16:53