4-[(4-hydroxypiperidin-1-yl)methyl]benzoic acid

• ChemBase ID: 261092
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(c1ccc(CN2CCC(CC2)O)cc1)O
• Canonical SMILES: OC1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H17NO3/c15-12-5-7-14(8-6-12)9-10-1-3-11(4-2-10)13(16)17/h1-4,12,15H,5-9H2,(H,16,17)
• InChIKey: KYAKCEFHQBQOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11123540
• PubChem SID: 164317002
• PubChem CID: 29565099

CALCULATED PROPERTIES

• Acid pKa: 3.6143706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.84041
• LogD (pH = 7.4): -1.8523514
• Log P: -1.8376936
• Molar Refractivity: 65.5812 cm^3
• Polarizability: 25.119719 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -1.445

Product Information

• Purity: 95%