2-[5-amino-4-(ethoxycarbonyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 271286
• Molecular Formular: C8H11N3O4
• Molecular Mass: 213.19064
• Monoisotopic Mass: 213.07495585
• SMILES: c1(c(n(nc1)CC(=O)O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1N)CC(=O)O
• InChI: InChI=1S/C8H11N3O4/c1-2-15-8(14)5-3-10-11(7(5)9)4-6(12)13/h3H,2,4,9H2,1H3,(H,12,13)
• InChIKey: OBJUAERJNANQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-amino-4-(ethoxycarbonyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [5-amino-4-(ethoxycarbonyl)pyrazol-1-yl]acetic acid
• Synonyms: [5-amino-4-(ethoxycarbonyl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD17977122
• PubChem SID: 164327196
• PubChem CID: 50987998

CALCULATED PROPERTIES

• Acid pKa: 3.3609345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0415814
• LogD (pH = 7.4): -3.2781403
• Log P: -0.11226913
• Molar Refractivity: 61.7736 cm^3
• Polarizability: 18.942894 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -0.054

Product Information

• Purity: 95%