methyl 2-(4-amino-1H-pyrazol-1-yl)acetate dihydrochloride

• ChemBase ID: 261496
• Molecular Formular: C6H11Cl2N3O2
• Molecular Mass: 228.07644
• Monoisotopic Mass: 227.02283197
• SMILES: n1(ncc(c1)N)CC(=O)OC.Cl.Cl
• Canonical SMILES: COC(=O)Cn1ncc(c1)N.Cl.Cl
• InChI: InChI=1S/C6H9N3O2.2ClH/c1-11-6(10)4-9-3-5(7)2-8-9;;/h2-3H,4,7H2,1H3;2*1H
• InChIKey: VGPNGONDCIEPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-amino-1H-pyrazol-1-yl)acetate dihydrochloride
• IUPAC Traditional name: methyl 2-(4-aminopyrazol-1-yl)acetate dihydrochloride
• Synonyms: methyl 2-(4-amino-1H-pyrazol-1-yl)acetate dihydrochloride

Database IDs

• MDL Number: MFCD12912903
• PubChem SID: 164317406
• PubChem CID: 45791812

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8039745
• LogD (pH = 7.4): -0.8039431
• Log P: -0.80394274
• Molar Refractivity: 50.5155 cm^3
• Polarizability: 14.642984 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.564

Product Information

• Purity: 95%