2-amino-N-(1H-pyrazol-4-yl)acetamide dihydrochloride

• ChemBase ID: 265279
• Molecular Formular: C5H10Cl2N4O
• Molecular Mass: 213.0651
• Monoisotopic Mass: 212.02316632
• SMILES: n1[nH]cc(NC(=O)CN)c1.Cl.Cl
• Canonical SMILES: NCC(=O)Nc1c[nH]nc1.Cl.Cl
• InChI: InChI=1S/C5H8N4O.2ClH/c6-1-5(10)9-4-2-7-8-3-4;;/h2-3H,1,6H2,(H,7,8)(H,9,10);2*1H
• InChIKey: MXPPWXVIZWRIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1H-pyrazol-4-yl)acetamide dihydrochloride
• IUPAC Traditional name: 2-amino-N-(1H-pyrazol-4-yl)acetamide dihydrochloride
• Synonyms: 2-amino-N-(1H-pyrazol-4-yl)acetamide dihydrochloride

Database IDs

• MDL Number: MFCD14705720
• PubChem SID: 164321189
• PubChem CID: 47002364

CALCULATED PROPERTIES

• Acid pKa: 11.466651
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.781985
• LogD (pH = 7.4): -2.0878282
• Log P: -1.4089897
• Molar Refractivity: 37.9681 cm^3
• Polarizability: 13.591695 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): -0.869

Product Information

• Purity: 95%