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

• ChemBase ID: 285415
• Molecular Formular: C10H10ClN5
• Molecular Mass: 235.6729
• Monoisotopic Mass: 235.06247303
• SMILES: n1(c(nnn1)C1CC1)c1cc(N)ccc1Cl
• Canonical SMILES: Nc1ccc(c(c1)n1nnnc1C1CC1)Cl
• InChI: InChI=1S/C10H10ClN5/c11-8-4-3-7(12)5-9(8)16-10(6-1-2-6)13-14-15-16/h3-6H,1-2,12H2
• InChIKey: DCVPTGOVNDSGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16676674
• PubChem SID: 180670946
• PubChem CID: 56828806

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6846166
• LogD (pH = 7.4): 1.6885989
• Log P: 1.6886498
• Molar Refractivity: 64.338 cm^3
• Polarizability: 23.41279 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%