6-chloro-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 293853
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: Nc1nc2c([nH]1)cc(Cl)cc2
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)N
• InChI: InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
• InChIKey: PDOCNPCPPLPXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-chloro-3H-1,3-benzodiazol-2-amine
• Synonyms: 2-Amino-6-chlorobenzimidazole

Database IDs

• CAS Number: 5418-93-9
• MDL Number: MFCD00749332
• PubChem SID: 180679384
• PubChem CID: 21527

CALCULATED PROPERTIES

• Acid pKa: 12.202933
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3188818
• LogD (pH = 7.4): 1.0482244
• Log P: 1.7188728
• Molar Refractivity: 43.947 cm^3
• Polarizability: 17.639273 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%