1-(1H-indazole-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 268023
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: N1(C(=O)c2cc3c([nH]nc3)cc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C14H15N3O3/c18-13(17-5-1-2-10(8-17)14(19)20)9-3-4-12-11(6-9)7-15-16-12/h3-4,6-7,10H,1-2,5,8H2,(H,15,16)(H,19,20)
• InChIKey: VOZKHYYVGPYUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazole-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1H-indazole-5-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(1H-indazol-5-yl)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13668527
• PubChem SID: 164323933
• PubChem CID: 43355800

CALCULATED PROPERTIES

• Acid pKa: 3.9718287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7138604
• LogD (pH = 7.4): -2.3520432
• Log P: 0.82331824
• Molar Refractivity: 73.1728 cm^3
• Polarizability: 28.317924 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.139

Product Information

• Purity: 95%