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

• ChemBase ID: 254665
• Molecular Formular: C7H6ClN5
• Molecular Mass: 195.60904
• Monoisotopic Mass: 195.0311729
• SMILES: n1(nnnc1)c1c(cc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)N)n1cnnn1
• InChI: InChI=1S/C7H6ClN5/c8-5-1-2-7(6(9)3-5)13-4-10-11-12-13/h1-4H,9H2
• InChIKey: UZPPFCNITSEALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419538
• PubChem SID: 164310575
• PubChem CID: 16773064

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78527325
• LogD (pH = 7.4): 0.7857824
• Log P: 0.7857889
• Molar Refractivity: 52.4981 cm^3
• Polarizability: 18.698978 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%