2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetic acid hydrochloride

• ChemBase ID: 238914
• Molecular Formular: C5H9ClN4O2
• Molecular Mass: 192.60356
• Monoisotopic Mass: 192.04140323
• SMILES: n1n(cc(n1)CN)CC(=O)O.Cl
• Canonical SMILES: NCc1cn(nn1)CC(=O)O.Cl
• InChI: InChI=1S/C5H8N4O2.ClH/c6-1-4-2-9(8-7-4)3-5(10)11;/h2H,1,3,6H2,(H,10,11);1H
• InChIKey: HULZHVFPZYNWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378656
• PubChem SID: 164294824
• PubChem CID: 71756266

CALCULATED PROPERTIES

• Acid pKa: 3.0205803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5585787
• LogD (pH = 7.4): -3.6111324
• Log P: -3.5593486
• Molar Refractivity: 47.3542 cm^3
• Polarizability: 13.958771 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.085

Product Information

• Purity: 95%