1H,4H-chromeno[4,3-c]pyrazole-3-carboxylic acid

• ChemBase ID: 18509
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c12c(n[nH]c1c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1COc1c2cccc1
• InChI: InChI=1S/C11H8N2O3/c14-11(15)10-7-5-16-8-4-2-1-3-6(8)9(7)12-13-10/h1-4H,5H2,(H,12,13)(H,14,15)
• InChIKey: LCCZBCRICIYZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H-chromeno[4,3-c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1H,4H-chromeno[4,3-c]pyrazole-3-carboxylic acid
• Synonyms: 1,4-Dihydro-chromeno[4,3-c]pyrazole-3-carboxylic acid; 1,4-Dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD03834498
• PubChem SID: 160981816
• PubChem CID: 776480

CALCULATED PROPERTIES

• Acid pKa: 3.1186543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8721294
• LogD (pH = 7.4): -1.9763227
• Log P: 1.4816456
• Molar Refractivity: 56.6611 cm^3
• Polarizability: 22.211111 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.831
• Hydrophobicity(logP): 2.37

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%