1H-pyrazole-3,5-dicarboxylic acid hydrate

• ChemBase ID: 111159
• Molecular Formular: C5H6N2O5
• Molecular Mass: 174.11154
• Monoisotopic Mass: 174.0276713
• SMILES: O.OC(=O)c1cc(n[nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)C(=O)O.O
• InChI: InChI=1S/C5H4N2O4.H2O/c8-4(9)2-1-3(5(10)11)7-6-2;/h1H,(H,6,7)(H,8,9)(H,10,11);1H2
• InChIKey: GLINCONFUZIMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-3,5-dicarboxylic acid hydrate
• IUPAC Traditional name: 1H-pyrazole-3,5-dicarboxylic acid hydrate
• Synonyms: 3,5-Pyrazoledicarboxylic acid monohydrate; PYRAZOLE-3,5-DICARBOXYLIC ACID; 3,5-吡唑二羧酸 一水合物

Database IDs

• CAS Number: 3112-31-0; 303180-11-2
• EC Number: 221-474-7
• MDL Number: MFCD00149323
• Beilstein Number: 147821
• PubChem SID: 24898691; 162096701
• PubChem CID: 2723723

CALCULATED PROPERTIES

• Acid pKa: 2.977476
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.423337
• LogD (pH = 7.4): -6.9244432
• Log P: -0.101552926
• Molar Refractivity: 33.7633 cm^3
• Polarizability: 12.144861 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292-295 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4N2O4 · H2O

DETAILS

MP Biomedicals - 05217999

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P56801

Packaging
1, 5 g in glass bottle