5-chloro-2-(1H-1,2,3,4-tetrazol-5-yl)aniline

• ChemBase ID: 77590
• Molecular Formular: C7H6ClN5
• Molecular Mass: 195.60904
• Monoisotopic Mass: 195.0311729
• SMILES: n1nnc([nH]1)c1ccc(cc1N)Cl
• Canonical SMILES: Clc1ccc(c(c1)N)c1nnn[nH]1
• InChI: InChI=1S/C7H6ClN5/c8-4-1-2-5(6(9)3-4)7-10-12-13-11-7/h1-3H,9H2,(H,10,11,12,13)
• InChIKey: KKTZHFZXGZLTLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1H-1,2,3,4-tetrazol-5-yl)aniline
• IUPAC Traditional name: 5-chloro-2-(1H-1,2,3,4-tetrazol-5-yl)aniline
• Synonyms: 5-(2-Amino-4-chlorophenyl)-1H-tetrazole 97%

Database IDs

• MDL Number: MFCD03085917
• PubChem SID: 162042462
• PubChem CID: 104673

CALCULATED PROPERTIES

• Acid pKa: 4.2456627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.091057494
• LogD (pH = 7.4): -0.5708563
• Log P: 1.0289246
• Molar Refractivity: 62.9254 cm^3
• Polarizability: 18.715134 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C

Safety Information

• Storage Warning: Irritant