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

• ChemBase ID: 71795
• Molecular Formular: C6H10ClN3O2
• Molecular Mass: 191.6155
• Monoisotopic Mass: 191.04615426
• SMILES: n1(cc(cn1)N)CC(=O)OC.Cl
• Canonical SMILES: COC(=O)Cn1cc(cn1)N.Cl
• InChI: InChI=1S/C6H9N3O2.ClH/c1-11-6(10)4-9-3-5(7)2-8-9;/h2-3H,4,7H2,1H3;1H
• InChIKey: LUOVVLLUZBQJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912891
• PubChem SID: 162037175
• PubChem CID: 45791804

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: 150 - 152°C
• Hydrophobicity(logP): -0.564

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%