4-(4-hydroxypiperidin-1-yl)benzoic acid

• ChemBase ID: 274087
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N1(c2ccc(C(=O)O)cc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H15NO3/c14-11-5-7-13(8-6-11)10-3-1-9(2-4-10)12(15)16/h1-4,11,14H,5-8H2,(H,15,16)
• InChIKey: SZZFHKZWXOEDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxypiperidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(4-hydroxypiperidin-1-yl)benzoic acid
• Synonyms: 4-(4-hydroxypiperidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD10034110
• PubChem SID: 164329997
• PubChem CID: 18617591

CALCULATED PROPERTIES

• Acid pKa: 4.755736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19719142
• LogD (pH = 7.4): -1.5739573
• Log P: 0.9131472
• Molar Refractivity: 61.4671 cm^3
• Polarizability: 22.909021 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.831

Product Information

• Purity: 95%