[1-(2-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine hydrochloride

• ChemBase ID: 266164
• Molecular Formular: C9H10Cl2N4
• Molecular Mass: 245.1085
• Monoisotopic Mass: 244.0282517
• SMILES: n1(nnc(c1)CN)c1c(Cl)cccc1.Cl
• Canonical SMILES: NCc1nnn(c1)c1ccccc1Cl.Cl
• InChI: InChI=1S/C9H9ClN4.ClH/c10-8-3-1-2-4-9(8)14-6-7(5-11)12-13-14;/h1-4,6H,5,11H2;1H
• InChIKey: XHYAJDUBPXSFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [1-(2-chlorophenyl)-1,2,3-triazol-4-yl]methanamine hydrochloride
• Synonyms: [1-(2-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD15209603
• PubChem SID: 164322074
• PubChem CID: 47002608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0538048
• LogD (pH = 7.4): 0.61788976
• Log P: 1.4894735
• Molar Refractivity: 55.5327 cm^3
• Polarizability: 21.770432 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.526

Product Information

• Purity: 95%