1-phenyl-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 240778
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: n1(cnc2c1ccc(c2)N)c1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)ncn2c1ccccc1
• InChI: InChI=1S/C13H11N3/c14-10-6-7-13-12(8-10)15-9-16(13)11-4-2-1-3-5-11/h1-9H,14H2
• InChIKey: JSQMNGQWESPAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 1-phenyl-1,3-benzodiazol-5-amine
• Synonyms: 1-phenyl-1H-1,3-benzodiazol-5-amine

Database IDs

• MDL Number: MFCD03017117
• PubChem SID: 164296688
• PubChem CID: 965312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0332597
• LogD (pH = 7.4): 1.8861214
• Log P: 1.9714
• Molar Refractivity: 74.6625 cm^3
• Polarizability: 26.165445 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.137

Product Information

• Purity: 95%