3-(1H-indazol-1-yl)propanoic acid

• ChemBase ID: 10842
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1n(c2c(c1)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ncc2c1cccc2
• InChI: InChI=1S/C10H10N2O2/c13-10(14)5-6-12-9-4-2-1-3-8(9)7-11-12/h1-4,7H,5-6H2,(H,13,14)
• InChIKey: KWLUWAKLSFDQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(indazol-1-yl)propanoic acid
• Synonyms: 3-Indazol-1-yl-propionic acid

Database IDs

• CAS Number: 830-96-6
• MDL Number: MFCD00724727
• PubChem SID: 160974149
• PubChem CID: 805922

CALCULATED PROPERTIES

• Acid pKa: 4.3364854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05585349
• LogD (pH = 7.4): -1.8014201
• Log P: 1.1349798
• Molar Refractivity: 62.0731 cm^3
• Polarizability: 20.66912 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false