5-bromo-1-(4-methylphenyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 285381
• Molecular Formular: C14H12BrN3
• Molecular Mass: 302.16918
• Monoisotopic Mass: 301.0214594
• SMILES: c1(n(c2c(n1)cc(cc2)Br)c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)n1c(N)nc2c1ccc(c2)Br
• InChI: InChI=1S/C14H12BrN3/c1-9-2-5-11(6-3-9)18-13-7-4-10(15)8-12(13)17-14(18)16/h2-8H,1H3,(H2,16,17)
• InChIKey: JVLQTDDVAPZBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(4-methylphenyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-bromo-1-(4-methylphenyl)-1,3-benzodiazol-2-amine
• Synonyms: 5-bromo-1-(4-methylphenyl)-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD12111880
• PubChem SID: 180670912
• PubChem CID: 43661862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.717436
• LogD (pH = 7.4): 3.854447
• Log P: 4.1399
• Molar Refractivity: 86.7998 cm^3
• Polarizability: 30.46108 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 4.775

Product Information

• Purity: 95%