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

• ChemBase ID: 21409
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: c1ccc2c(c1)CNCCN2
• Canonical SMILES: C1CNc2c(CN1)cccc2
• InChI: InChI=1S/C9H12N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,10-11H,5-7H2
• InChIKey: MLXBHOCKBUILHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
• IUPAC Traditional name: 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
• Synonyms: 2,3,4,5-Tetrahydro-1H-benzo[e][1,4]diazepine; 2,3,4,5-Tetrahydro-1H-1,4-benzo[e]diazepine; 2,3,4,5-Tetrahydro-1H-1,4-benzodiazepine; 2,3,4,5-Tetrahydro-1H-1,4-benzodiazepine; 2,3,4,5-四氢-1H-1,4-苯二氮

Database IDs

• CAS Number: 5946-39-4; 1904-65-0
• MDL Number: MFCD03789577
• PubChem SID: 160984716
• PubChem CID: 2771762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2757678
• LogD (pH = 7.4): -0.94511074
• Log P: 0.83284783
• Molar Refractivity: 47.5308 cm^3
• Polarizability: 17.80829 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100°C; 96-100°C
• Hydrophobicity(logP): 0.895

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%