[1-(3-chloro-4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]methanamine

• ChemBase ID: 117013
• Molecular Formular: C9H10ClN5
• Molecular Mass: 223.6622
• Monoisotopic Mass: 223.06247303
• SMILES: n1(c(nnn1)CN)c1cc(c(cc1)C)Cl
• Canonical SMILES: NCc1nnnn1c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C9H10ClN5/c1-6-2-3-7(4-8(6)10)15-9(5-11)12-13-14-15/h2-4H,5,11H2,1H3
• InChIKey: WMTAJURROFFPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-chloro-4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]methanamine
• IUPAC Traditional name: [1-(3-chloro-4-methylphenyl)-1,2,3,4-tetrazol-5-yl]methanamine
• Synonyms: {[1-(3-chloro-4-methylphenyl)-1H-tetrazol-5-yl]methyl}amine hydrocloride

Database IDs

• PubChem SID: 162107176
• PubChem CID: 52373964

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8192504
• LogD (pH = 7.4): 0.8490569
• Log P: 1.3270711
• Molar Refractivity: 60.6393 cm^3
• Polarizability: 22.66699 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.528

Product Information

• Purity: 95%
• Salt Data: HCl