4-(5-methoxy-1H-1,3-benzodiazol-2-yl)aniline

• ChemBase ID: 11485
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: n1c([nH]c2c1cc(cc2)OC)c1ccc(N)cc1
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)c1ccc(cc1)N
• InChI: InChI=1S/C14H13N3O/c1-18-11-6-7-12-13(8-11)17-14(16-12)9-2-4-10(15)5-3-9/h2-8H,15H2,1H3,(H,16,17)
• InChIKey: HKZKSLMDWRZRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methoxy-1H-1,3-benzodiazol-2-yl)aniline
• IUPAC Traditional name: 4-(5-methoxy-1H-1,3-benzodiazol-2-yl)aniline
• Synonyms: 4-(5-Methoxy-1H-benzoimidazol-2-yl)-phenylamine

Database IDs

• CAS Number: 366012-74-0
• MDL Number: MFCD02032330
• PubChem SID: 160974792
• PubChem CID: 784698

CALCULATED PROPERTIES

• Acid pKa: 11.973046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.880115
• LogD (pH = 7.4): 2.2884731
• Log P: 2.297677
• Molar Refractivity: 81.2337 cm^3
• Polarizability: 28.614792 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false