1-phenyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 259674
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: c1(n(c2c(n1)cccc2)c1ccccc1)N
• Canonical SMILES: Nc1nc2c(n1c1ccccc1)cccc2
• InChI: InChI=1S/C13H11N3/c14-13-15-11-8-4-5-9-12(11)16(13)10-6-2-1-3-7-10/h1-9H,(H2,14,15)
• InChIKey: LUEQIDSEGWXUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-phenyl-1,3-benzodiazol-2-amine
• Synonyms: 1-phenyl-1H-1,3-benzodiazol-2-amine

Database IDs

• CAS Number: 43023-11-6
• MDL Number: MFCD06799611
• PubChem SID: 164315584
• PubChem CID: 2773197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4055719
• LogD (pH = 7.4): 2.4976342
• Log P: 2.8809
• Molar Refractivity: 74.1358 cm^3
• Polarizability: 26.165134 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 3.188

Product Information

• Purity: 95%