6-chloro-1H-1,3-benzodiazol-4-amine

• ChemBase ID: 249184
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c12c([nH]cn1)cc(cc2N)Cl
• Canonical SMILES: Clc1cc(N)c2c(c1)[nH]cn2
• InChI: InChI=1S/C7H6ClN3/c8-4-1-5(9)7-6(2-4)10-3-11-7/h1-3H,9H2,(H,10,11)
• InChIKey: NWDHQNVPVNVBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-1,3-benzodiazol-4-amine
• IUPAC Traditional name: 6-chloro-1H-1,3-benzodiazol-4-amine
• Synonyms: 6-chloro-1H-1,3-benzodiazol-4-amine

Database IDs

• MDL Number: MFCD18807327
• PubChem SID: 164305094
• PubChem CID: 19422389

CALCULATED PROPERTIES

• Acid pKa: 13.344706
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.362226
• LogD (pH = 7.4): 0.9982654
• Log P: 1.0346227
• Molar Refractivity: 44.4737 cm^3
• Polarizability: 17.646389 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.847

Product Information

• Purity: 95%