1-methanesulfonyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine hydrochloride

• ChemBase ID: 245051
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(N1c2c(CNCC1)cccc2)C.Cl
• Canonical SMILES: CS(=O)(=O)N1CCNCc2c1cccc2.Cl
• InChI: InChI=1S/C10H14N2O2S.ClH/c1-15(13,14)12-7-6-11-8-9-4-2-3-5-10(9)12;/h2-5,11H,6-8H2,1H3;1H
• InChIKey: GOKVONWHKFQJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine hydrochloride
• IUPAC Traditional name: 1-methanesulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine hydrochloride
• Synonyms: 1-methanesulfonyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine hydrochloride

Database IDs

• MDL Number: MFCD22741296
• PubChem SID: 164300961
• PubChem CID: 71757648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6938665
• LogD (pH = 7.4): -0.23754753
• Log P: -0.04311505
• Molar Refractivity: 58.9169 cm^3
• Polarizability: 23.797903 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.598

Product Information

• Purity: 95%