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

• ChemBase ID: 269635
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: N1(c2c(CNCC1)cccc2)C
• Canonical SMILES: CN1CCNCc2c1cccc2
• InChI: InChI=1S/C10H14N2/c1-12-7-6-11-8-9-4-2-3-5-10(9)12/h2-5,11H,6-8H2,1H3
• InChIKey: QEHRLRCOYMVAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990671
• PubChem SID: 164325545
• PubChem CID: 21821952

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6407254
• LogD (pH = 7.4): -0.31065154
• Log P: 1.4681135
• Molar Refractivity: 51.7656 cm^3
• Polarizability: 19.65402 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.694

Product Information

• Purity: 95%