1H,4H,5H,6H,7H,8H,9H-cycloocta[c]pyrazole-3-carboxylic acid

• ChemBase ID: 18201
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(n[nH]c2c1CCCCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1CCCCCC2
• InChI: InChI=1S/C10H14N2O2/c13-10(14)9-7-5-3-1-2-4-6-8(7)11-12-9/h1-6H2,(H,11,12)(H,13,14)
• InChIKey: QWSJZJQYRJNMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,6H,7H,8H,9H-cycloocta[c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1H,4H,5H,6H,7H,8H,9H-cycloocta[c]pyrazole-3-carboxylic acid
• Synonyms: 4,5,6,7,8,9-Hexahydro-1H-cyclooctapyrazole-3-carboxylic acid; 4,5,6,7,8,9-Hexahydro-1H-cycloocta[c]pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD03452613
• PubChem SID: 160981508
• PubChem CID: 4426846

CALCULATED PROPERTIES

• Acid pKa: 3.1590378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10752297
• LogD (pH = 7.4): -1.0265696
• Log P: 2.4263482
• Molar Refractivity: 53.3453 cm^3
• Polarizability: 19.675764 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.033

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%