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

• ChemBase ID: 260496
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: N1c2c(NCC(C1)C)cccc2
• Canonical SMILES: CC1CNc2c(NC1)cccc2
• InChI: InChI=1S/C10H14N2/c1-8-6-11-9-4-2-3-5-10(9)12-7-8/h2-5,8,11-12H,6-7H2,1H3
• InChIKey: BGDQHQHPELLNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441501
• PubChem SID: 164316406
• PubChem CID: 5324237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9957449
• LogD (pH = 7.4): 1.2813716
• Log P: 1.2865604
• Molar Refractivity: 53.7584 cm^3
• Polarizability: 19.259144 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%