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

• ChemBase ID: 73594
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: N1c2ccccc2NCCC1
• Canonical SMILES: C1CNc2c(NC1)cccc2
• InChI: InChI=1S/C9H12N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5,10-11H,3,6-7H2
• InChIKey: WFDUOXJKEHADRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6516-89-8
• MDL Number: MFCD06245443
• PubChem SID: 162038513
• PubChem CID: 577192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.528095
• LogD (pH = 7.4): 0.80232865
• Log P: 0.80723685
• Molar Refractivity: 49.342 cm^3
• Polarizability: 17.413542 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.215

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%