4-(4-chloro-1H-indazol-1-yl)-4-oxobutanoic acid

• ChemBase ID: 34909
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: n1(ncc2c1cccc2Cl)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)n1ncc2c1cccc2Cl
• InChI: InChI=1S/C11H9ClN2O3/c12-8-2-1-3-9-7(8)6-13-14(9)10(15)4-5-11(16)17/h1-3,6H,4-5H2,(H,16,17)
• InChIKey: YADFRVGVCZATRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-1H-indazol-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-chloroindazol-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(4-Chloro-1H-indazol-1-yl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD12027160
• PubChem SID: 160998216
• PubChem CID: 25219567

CALCULATED PROPERTIES

• Acid pKa: 3.8447235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61398995
• LogD (pH = 7.4): -2.1962476
• Log P: 1.0450243
• Molar Refractivity: 61.0415 cm^3
• Polarizability: 24.511137 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false