methyl 2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetate hydrochloride

• ChemBase ID: 241914
• Molecular Formular: C6H11ClN4O2
• Molecular Mass: 206.63014
• Monoisotopic Mass: 206.05705329
• SMILES: n1n(cc(n1)CN)CC(=O)OC.Cl
• Canonical SMILES: COC(=O)Cn1cc(nn1)CN.Cl
• InChI: InChI=1S/C6H10N4O2.ClH/c1-12-6(11)4-10-3-5(2-7)8-9-10;/h3H,2,4,7H2,1H3;1H
• InChIKey: OXIHUZMGBYZWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565951
• PubChem SID: 164297824
• PubChem CID: 71756902

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7093182
• LogD (pH = 7.4): -2.0427017
• Log P: -1.1486523
• Molar Refractivity: 52.1233 cm^3
• Polarizability: 16.007496 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -1.477

Product Information

• Purity: 95%