1-(2-hydroxy-5-methylbenzoyl)piperidine-4-carboxylic acid

• ChemBase ID: 256975
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: c1(C(=O)N2CCC(C(=O)O)CC2)c(ccc(c1)C)O
• Canonical SMILES: O=C(c1cc(C)ccc1O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-9-2-3-12(16)11(8-9)13(17)15-6-4-10(5-7-15)14(18)19/h2-3,8,10,16H,4-7H2,1H3,(H,18,19)
• InChIKey: ITLFUSTVHIDZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-methylbenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-hydroxy-5-methylbenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-hydroxy-5-methylbenzoyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09805742
• PubChem SID: 164312885
• PubChem CID: 20119438

CALCULATED PROPERTIES

• Acid pKa: 3.803255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50472426
• LogD (pH = 7.4): -1.0874555
• Log P: 2.204205
• Molar Refractivity: 70.3338 cm^3
• Polarizability: 26.415623 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.656

Product Information

• Purity: 95%