2-(4-amino-3-chlorophenyl)-7-chloro-1H-1,3-benzodiazol-6-amine

• ChemBase ID: 14544
• Molecular Formular: C13H10Cl2N4
• Molecular Mass: 293.1513
• Monoisotopic Mass: 292.0282517
• SMILES: c12c(nc([nH]1)c1cc(c(cc1)N)Cl)ccc(c2Cl)N
• Canonical SMILES: Clc1cc(ccc1N)c1[nH]c2c(n1)ccc(c2Cl)N
• InChI: InChI=1S/C13H10Cl2N4/c14-7-5-6(1-2-8(7)16)13-18-10-4-3-9(17)11(15)12(10)19-13/h1-5H,16-17H2,(H,18,19)
• InChIKey: FNWVNNRTBTYKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-chlorophenyl)-7-chloro-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-(4-amino-3-chlorophenyl)-4-chloro-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-(4-Amino-3-chloro-phenyl)-4-chloro-3H-benzoimidazol-5-ylamine

Database IDs

• MDL Number: MFCD00622340
• PubChem SID: 160977851
• PubChem CID: 834869

CALCULATED PROPERTIES

• Acid pKa: 11.273837
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3288536
• LogD (pH = 7.4): 2.8215108
• Log P: 2.8345118
• Molar Refractivity: 89.0805 cm^3
• Polarizability: 30.932095 Å^3
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false