2-methyl-1-phenyl-1H-1,3-benzodiazol-5-amine hydrochloride

• ChemBase ID: 234315
• Molecular Formular: C14H14ClN3
• Molecular Mass: 259.73406
• Monoisotopic Mass: 259.08762514
• SMILES: c1(nc2c(n1c1ccccc1)ccc(c2)N)C.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(n2c1ccccc1)C.Cl
• InChI: InChI=1S/C14H13N3.ClH/c1-10-16-13-9-11(15)7-8-14(13)17(10)12-5-3-2-4-6-12;/h2-9H,15H2,1H3;1H
• InChIKey: WBLRTQBJKQTXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-phenyl-1H-1,3-benzodiazol-5-amine hydrochloride
• IUPAC Traditional name: 2-methyl-1-phenyl-1,3-benzodiazol-5-amine hydrochloride
• Synonyms: 2-methyl-1-phenyl-1H-benzimidazol-5-amine hydrochloride

Database IDs

• CAS Number: 3018-68-6
• MDL Number: MFCD08447136
• PubChem SID: 164290225
• PubChem CID: 43405456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8475148
• LogD (pH = 7.4): 1.9903308
• Log P: 2.2542
• Molar Refractivity: 79.1032 cm^3
• Polarizability: 27.926907 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.206

Product Information

• Purity: 95%
• Salt Data: HCl