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

• ChemBase ID: 258517
• Molecular Formular: C7H6ClN5
• Molecular Mass: 195.60904
• Monoisotopic Mass: 195.0311729
• SMILES: n1(nnnc1)c1cc(c(cc1)Cl)N
• Canonical SMILES: Clc1ccc(cc1N)n1cnnn1
• InChI: InChI=1S/C7H6ClN5/c8-6-2-1-5(3-7(6)9)13-4-10-11-12-13/h1-4H,9H2
• InChIKey: REPMWWUNJMCOJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: 2-chloro-5-(1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: 2-chloro-5-(1H-tetrazol-1-yl)aniline; 2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)aniline

Database IDs

• CAS Number: 926200-13-7
• MDL Number: MFCD03419507
• PubChem SID: 164314427
• PubChem CID: 16776053

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7853337
• LogD (pH = 7.4): 0.7857832
• Log P: 0.7857889
• Molar Refractivity: 52.4981 cm^3
• Polarizability: 18.702045 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.395

Product Information

• Purity: 95%