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

• ChemBase ID: 14640
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c1(N2CCC(CC2)C)ccc(cc1)C(=O)O
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H17NO2/c1-10-6-8-14(9-7-10)12-4-2-11(3-5-12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
• InChIKey: ZIFMYTNXBNDWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(4-methylpiperidin-1-yl)benzoic acid
• Synonyms: 4-(4-methylpiperidin-1-yl)benzoic acid; 4-(4-Methyl-piperidin-1-yl)-benzoic acid

Database IDs

• MDL Number: MFCD04113993
• PubChem SID: 160977947
• PubChem CID: 654809

CALCULATED PROPERTIES

• Acid pKa: 4.846887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0017133
• LogD (pH = 7.4): 0.24584287
• Log P: 2.6052518
• Molar Refractivity: 64.4334 cm^3
• Polarizability: 24.108717 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.437

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%