1-benzyl-5-bromo-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 284883
• Molecular Formular: C14H12BrN3
• Molecular Mass: 302.16918
• Monoisotopic Mass: 301.0214594
• SMILES: c1(n(c2c(n1)cc(cc2)Br)Cc1ccccc1)N
• Canonical SMILES: Brc1ccc2c(c1)nc(n2Cc1ccccc1)N
• InChI: InChI=1S/C14H12BrN3/c15-11-6-7-13-12(8-11)17-14(16)18(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17)
• InChIKey: JXOOCLNUQMGBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-bromo-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-benzyl-5-bromo-1,3-benzodiazol-2-amine
• Synonyms: 1-benzyl-5-bromo-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD11868732
• PubChem SID: 180670414
• PubChem CID: 39733244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.465651
• LogD (pH = 7.4): 3.3822362
• Log P: 3.83173
• Molar Refractivity: 76.2743 cm^3
• Polarizability: 29.79637 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 3.711

Product Information

• Purity: 95%