3-(3-oxo-2,3,4,5,6,7-hexahydro-1H-indazol-2-yl)benzoic acid

• ChemBase ID: 42250
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: n1(c(=O)c2c([nH]1)CCCC2)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1[nH]c2c(c1=O)CCCC2
• InChI: InChI=1S/C14H14N2O3/c17-13-11-6-1-2-7-12(11)15-16(13)10-5-3-4-9(8-10)14(18)19/h3-5,8,15H,1-2,6-7H2,(H,18,19)
• InChIKey: BUEKHNSAMPGZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-oxo-2,3,4,5,6,7-hexahydro-1H-indazol-2-yl)benzoic acid
• IUPAC Traditional name: 3-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)benzoic acid
• Synonyms: 2-(3-Carboxyphenyl)-1,2,4,5,6,7-hexahydro-3H-indazol-3-one; 3-(1,3,4,5,6,7-Hexahydro-3-oxo-2H-indazol-2-yl)benzoic acid; 3-(3-Oxo-1,3,4,5,6,7-hexahydro-2H-indazol-2-yl)-benzenecarboxylic acid; 3-(3-oxo-1,3,4,5,6,7-hexahydro-2H-indazol-2-yl)benzenecarboxylic acid

Database IDs

• MDL Number: MFCD06659578
• PubChem SID: 162047013
• PubChem CID: 2764332

CALCULATED PROPERTIES

• Acid pKa: 3.8893397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21531072
• LogD (pH = 7.4): -1.3867704
• Log P: 1.8333763
• Molar Refractivity: 81.0711 cm^3
• Polarizability: 26.20261 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 °C; 281°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%