Acetone Cyanohydrin

Identification

Name
Acetone Cyanohydrin
Accession Number
DB02203  (EXPT00968)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
CO1YOV1KFI
CAS number
75-86-5
Weight
Average: 85.1045
Monoisotopic: 85.052763851
Chemical Formula
C4H7NO
InChI Key
MWFMGBPGAXYFAR-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
IUPAC Name
2-hydroxy-2-methylpropanenitrile
SMILES
CC(C)(O)C#N

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

Wilhelm Gruber, Guenter Schroeder, "Method for making .alpha.-hydroxy-isobutyramide from acetone cyanohydrin." U.S. Patent US4018829, issued December, 1973.

US4018829
General References
Not Available
External Links
Human Metabolome Database
HMDB60427
KEGG Compound
C02659
PubChem Compound
6406
PubChem Substance
46505571
ChemSpider
6166
ChEBI
15348
ChEMBL
CHEMBL1231861
HET
CNH
PDB Entries
1e8d / 1sc9 / 1scq

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)-19 °CPhysProp
boiling point (°C)171 °CPhysProp
water solubility1E+006 mg/LSMILEY,RA (1981)
Predicted Properties
PropertyValueSource
Water Solubility26.0 mg/mLALOGPS
logP-0.29ALOGPS
logP0.019ChemAxon
logS-0.52ALOGPS
pKa (Strongest Acidic)12.76ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.02 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.53 m3·mol-1ChemAxon
Polarizability8.81 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.985
Blood Brain Barrier+0.938
Caco-2 permeable+0.6375
P-glycoprotein substrateNon-substrate0.8178
P-glycoprotein inhibitor INon-inhibitor0.9371
P-glycoprotein inhibitor IINon-inhibitor0.9481
Renal organic cation transporterNon-inhibitor0.9369
CYP450 2C9 substrateNon-substrate0.7851
CYP450 2D6 substrateNon-substrate0.8788
CYP450 3A4 substrateNon-substrate0.6231
CYP450 1A2 substrateNon-inhibitor0.8145
CYP450 2C9 inhibitorNon-inhibitor0.8873
CYP450 2D6 inhibitorNon-inhibitor0.9166
CYP450 2C19 inhibitorNon-inhibitor0.8009
CYP450 3A4 inhibitorNon-inhibitor0.9013
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.885
Ames testNon AMES toxic0.9575
CarcinogenicityCarcinogens 0.6235
BiodegradationNot ready biodegradable0.5107
Rat acute toxicity3.4934 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9703
hERG inhibition (predictor II)Non-inhibitor0.9485
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Mass Spectrum (Electron Ionization)MSsplash10-006x-9000000000-9aa3eca8406a4215b9c3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-a225990200c17c1d5ec3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-033fac0cf5145b432726
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-9000000000-08c60cd373cc9c8fca19
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-2f152ee4137e9704b5dc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-8f021cb12cf136adfbbe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-9000000000-9744197fabb953390cf8
1H NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Tertiary alcohols
Alternative Parents
Cyanohydrins / Alpha-hydroxynitriles / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Tertiary alcohol / Alpha-hydroxynitrile / Cyanohydrin / Nitrile / Carbonitrile / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
cyanohydrin (CHEBI:15348) / an aliphatic <i>S</i>-hydroxynitrile (2-HYDROXY-2-METHYLPROPANENITRILE)

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:11