1-(1H-indazole-6-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 266115
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1cc2[nH]ncc2cc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C14H15N3O3/c18-13(17-5-3-9(4-6-17)14(19)20)10-1-2-11-8-15-16-12(11)7-10/h1-2,7-9H,3-6H2,(H,15,16)(H,19,20)
• InChIKey: SLTIVQNEOBCHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazole-6-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1H-indazole-6-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(1H-indazol-6-yl)carbonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD13667993
• PubChem SID: 164322025
• PubChem CID: 43354170

CALCULATED PROPERTIES

• Acid pKa: 4.157869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69156104
• LogD (pH = 7.4): -2.3950465
• Log P: 0.66741073
• Molar Refractivity: 73.3268 cm^3
• Polarizability: 28.320274 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 0.244

Product Information

• Purity: 95%