4,5,6,7-tetrabromo-N,N-dimethyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 4271
• Molecular Formular: C9H7Br4N3
• Molecular Mass: 476.78798
• Monoisotopic Mass: 472.73734524
• SMILES: c1(c(c(c2[nH]c(nc2c1Br)N(C)C)Br)Br)Br
• Canonical SMILES: CN(c1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br)C
• InChI: InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)
• InChIKey: SLPJGDQJLTYWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrabromo-N,N-dimethyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: C9H7br4N3
• Synonyms: DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMINE

Database IDs

• PubChem SID: 46505025; 160967703
• PubChem CID: 5326976

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.772919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.011411
• LogD (pH = 7.4): 5.1249666
• Log P: 5.126808
• Molar Refractivity: 79.3616 cm^3
• Polarizability: 31.439133 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.52
• LOG S: -4.93
• Solubility (Water): 5.65e-03 g/l

DETAILS

DrugBank - DB04719

Drug information: experimental