1-(1H-indazole-6-carbonyl)piperidine-2-carboxylic acid

• ChemBase ID: 267692
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: N1(C(=O)c2cc3[nH]ncc3cc2)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C14H15N3O3/c18-13(17-6-2-1-3-12(17)14(19)20)9-4-5-10-8-15-16-11(10)7-9/h4-5,7-8,12H,1-3,6H2,(H,15,16)(H,19,20)
• InChIKey: OQVKQAANTADAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazole-6-carbonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(1H-indazole-6-carbonyl)piperidine-2-carboxylic acid
• Synonyms: 1-[(1H-indazol-6-yl)carbonyl]piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD13554808
• PubChem SID: 164323602
• PubChem CID: 43171062

CALCULATED PROPERTIES

• Acid pKa: 3.6403344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.72320974
• LogD (pH = 7.4): -2.195015
• Log P: 1.1346059
• Molar Refractivity: 72.9168 cm^3
• Polarizability: 28.320217 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.683

Product Information

• Purity: 95%