1-(4-methoxyphenyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 282863
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c1(n(c2c(n1)cccc2)c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)n1c(N)nc2c1cccc2
• InChI: InChI=1S/C14H13N3O/c1-18-11-8-6-10(7-9-11)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
• InChIKey: JVPLJKXNGDCRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-(4-methoxyphenyl)-1,3-benzodiazol-2-amine
• Synonyms: 1-(4-methoxyphenyl)-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD11202292
• PubChem SID: 180668394
• PubChem CID: 43148821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1528776
• LogD (pH = 7.4): 2.2449474
• Log P: 2.6282
• Molar Refractivity: 80.599 cm^3
• Polarizability: 28.620436 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 3.367

Product Information

• Purity: 95%