methyl 1-(2-aminocyclohexyl)-1H-1,2,3-triazole-4-carboxylate hydrochloride

• ChemBase ID: 260948
• Molecular Formular: C10H17ClN4O2
• Molecular Mass: 260.72058
• Monoisotopic Mass: 260.10400348
• SMILES: n1(nnc(c1)C(=O)OC)C1C(N)CCCC1.Cl
• Canonical SMILES: COC(=O)c1nnn(c1)C1CCCCC1N.Cl
• InChI: InChI=1S/C10H16N4O2.ClH/c1-16-10(15)8-6-14(13-12-8)9-5-3-2-4-7(9)11;/h6-7,9H,2-5,11H2,1H3;1H
• InChIKey: PONHAZHQQZNTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197377
• PubChem SID: 164316858
• PubChem CID: 45791669

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1897082
• LogD (pH = 7.4): -1.599468
• Log P: 0.82704246
• Molar Refractivity: 69.0049 cm^3
• Polarizability: 22.513222 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.663

Product Information

• Purity: 95%