methyl 1H-1,2,3-triazole-4-carboxylate hydrochloride

• ChemBase ID: 256214
• Molecular Formular: C4H6ClN3O2
• Molecular Mass: 163.56234
• Monoisotopic Mass: 163.01485413
• SMILES: c1(nn[nH]c1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1c[nH]nn1.Cl
• InChI: InChI=1S/C4H5N3O2.ClH/c1-9-4(8)3-2-5-7-6-3;/h2H,1H3,(H,5,6,7);1H
• InChIKey: RSIZOICUOQIZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-1,2,3-triazole-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1H-1,2,3-triazole-4-carboxylate hydrochloride
• Synonyms: methyl 1H-1,2,3-triazole-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD10686806
• PubChem SID: 164312124
• PubChem CID: 43810622

CALCULATED PROPERTIES

• Acid pKa: 6.424776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.037468676
• LogD (pH = 7.4): -0.90361106
• Log P: 0.085881256
• Molar Refractivity: 29.7557 cm^3
• Polarizability: 10.849938 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.217

Product Information

• Purity: 95%