sodium 2-[(1-methyl-1H-pyrazol-5-yl)formamido]acetate

• ChemBase ID: 285600
• Molecular Formular: C7H8N3NaO3
• Molecular Mass: 205.14649
• Monoisotopic Mass: 205.04633541
• SMILES: c1(n(ncc1)C)C(=O)NCC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CNC(=O)c1ccnn1C.[Na+]
• InChI: InChI=1S/C7H9N3O3.Na/c1-10-5(2-3-9-10)7(13)8-4-6(11)12;/h2-3H,4H2,1H3,(H,8,13)(H,11,12);/q;+1/p-1
• InChIKey: UEXIBBFMMFANIQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(1-methyl-1H-pyrazol-5-yl)formamido]acetate
• IUPAC Traditional name: sodium 2-[(2-methylpyrazol-3-yl)formamido]acetate
• Synonyms: sodium 2-[(1-methyl-1H-pyrazol-5-yl)formamido]acetate

Database IDs

• MDL Number: MFCD21602572
• PubChem SID: 180671131
• PubChem CID: 73994720

CALCULATED PROPERTIES

• Acid pKa: 3.2169912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3945854
• LogD (pH = 7.4): -4.570273
• Log P: -1.1265934
• Molar Refractivity: 65.7357 cm^3
• Polarizability: 16.003666 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.815

Product Information

• Purity: 95%