1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxylic acid

• ChemBase ID: 67724
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1[nH]c2c(c1C(=O)O)COCC2
• Canonical SMILES: OC(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C7H8N2O3/c10-7(11)6-4-3-12-2-1-5(4)8-9-6/h1-3H2,(H,8,9)(H,10,11)
• InChIKey: YICMXCDJSOOXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxylic acid
• Synonyms: 1,4,6,7-Tetrahydropyrano [4,3-c]pyrazole-3-carboxylic acid; 1,4,6,7-Tetrahydropyrano[4,3-c]pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 518990-20-0
• MDL Number: MFCD15202266
• PubChem SID: 162033459
• PubChem CID: 22477670

CALCULATED PROPERTIES

• Acid pKa: 3.130619
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4159467
• LogD (pH = 7.4): -3.5292974
• Log P: -0.07217206
• Molar Refractivity: 41.4942 cm^3
• Polarizability: 15.0255375 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%