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

• ChemBase ID: 174338
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: c1ccc2c(c1)N(CCCN2)C
• Canonical SMILES: CN1CCCNc2c1cccc2
• InChI: InChI=1S/C10H14N2/c1-12-8-4-7-11-9-5-2-3-6-10(9)12/h2-3,5-6,11H,4,7-8H2,1H3
• InChIKey: QTUHHZFSIDSGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32900-36-0
• MDL Number: MFCD09907834
• PubChem SID: 164230248
• PubChem CID: 11961606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2417185
• LogD (pH = 7.4): 1.4393
• Log P: 1.4425026
• Molar Refractivity: 53.5768 cm^3
• Polarizability: 19.258444 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.001

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - M330070

A tetrahydrobenzodiazepine derivative as vasopressin V2 receptor agonist

REFERENCES

• Hussenether, T., et al.: Bioorg. Med. Chem., 12, 2625 (2004)
• Labarbera, D., et al.: Bioorg. Med. Chem. Lett., 13, 387 (2004)