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

• ChemBase ID: 250570
• Molecular Formular: C8H16Cl2N4O
• Molecular Mass: 255.14484
• Monoisotopic Mass: 254.07011651
• SMILES: c1(c(n(nc1C)C)C)NC(=O)CN.Cl.Cl
• Canonical SMILES: NCC(=O)Nc1c(C)nn(c1C)C.Cl.Cl
• InChI: InChI=1S/C8H14N4O.2ClH/c1-5-8(10-7(13)4-9)6(2)12(3)11-5;;/h4,9H2,1-3H3,(H,10,13);2*1H
• InChIKey: BEBGADMXCIHENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(trimethyl-1H-pyrazol-4-yl)acetamide dihydrochloride
• IUPAC Traditional name: 2-amino-N-(trimethylpyrazol-4-yl)acetamide dihydrochloride
• Synonyms: 2-amino-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide dihydrochloride

Database IDs

• MDL Number: MFCD07352249
• PubChem SID: 164306480
• PubChem CID: 16258781

CALCULATED PROPERTIES

• Acid pKa: 11.440575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.328089
• LogD (pH = 7.4): -1.6332314
• Log P: -0.9543821
• Molar Refractivity: 62.9253 cm^3
• Polarizability: 18.85195 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): -1.99

Product Information

• Purity: 95%
• Salt Data: 2HCl