methyl 1-benzyl-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 291146
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: O=C(c1ccc2n(Cc3ccccc3)cnc2c1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)ncn2Cc1ccccc1
• InChI: InChI=1S/C16H14N2O2/c1-20-16(19)13-7-8-15-14(9-13)17-11-18(15)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3
• InChIKey: WUPVMGHYFHRSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-1,3-benzodiazole-5-carboxylate
• Synonyms: Methyl 1-benzyl-1H-benzo[d]imidazole-5-carboxylate

Database IDs

• CAS Number: 1199773-31-3
• MDL Number: MFCD13195709
• PubChem SID: 180676677
• PubChem CID: 54450488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1834037
• LogD (pH = 7.4): 3.2107668
• Log P: 3.2111301
• Molar Refractivity: 76.5031 cm^3
• Polarizability: 30.439747 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%