Metabolite Hydroxyethylflurazepam
- Name
- Hydroxyethylflurazepam
- Description
- Not Available
- Structure
- Synonyms
- Hydroxyethyl flurazepam
- UNII
- Not Available
- CAS number
- 67263-28-9
- Weight
- Average: 403.88
Monoisotopic: 403.1462829 - Chemical Formula
- C21H23ClFN3O2
- InChI Key
- IRYBKIZHCXMFFO-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H23ClFN3O2/c1-2-25(11-12-27)9-10-26-19-8-7-15(22)13-17(19)21(24-14-20(26)28)16-5-3-4-6-18(16)23/h3-8,13,27H,2,9-12,14H2,1H3
- IUPAC Name
- 7-chloro-1-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
- SMILES
- CCN(CCO)CCN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1F
- Reactions
- Flurazepam Hydroxyethylflurazepam
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.7264 predictedDeepCCS 1.0 (2019) [M+H]+ 190.0844 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.44035 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0253267
- ChemSpider
- 114109
- ChEBI
- 143437
- Predicted Properties
Property Value Source Water Solubility 0.0359 mg/mL ALOGPS logP 2.56 ALOGPS logP 2.9 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 15.59 Chemaxon pKa (Strongest Basic) 8.18 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 56.14 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 109.09 m3·mol-1 Chemaxon Polarizability 42.21 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon