2-(4-hydroxypiperidin-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 48466
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N1(c2cc(C(=O)O)ccn2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C11H14N2O3/c14-9-2-5-13(6-3-9)10-7-8(11(15)16)1-4-12-10/h1,4,7,9,14H,2-3,5-6H2,(H,15,16)
• InChIKey: LEEDHDRNTSZWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxypiperidin-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(4-hydroxypiperidin-1-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(4-Hydroxy-1-piperidinyl)isonicotinic acid

Database IDs

• CAS Number: 167641-00-1
• MDL Number: MFCD11132169
• PubChem SID: 162053229
• PubChem CID: 22507696

CALCULATED PROPERTIES

• Acid pKa: 0.8918274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2650048
• LogD (pH = 7.4): -1.6553096
• Log P: -1.2567532
• Molar Refractivity: 59.6237 cm^3
• Polarizability: 22.049864 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false