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

• ChemBase ID: 63728
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: OC(=O)c1ccc(C2CCN(C)CC2)cc1
• Canonical SMILES: CN1CCC(CC1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H17NO2/c1-14-8-6-11(7-9-14)10-2-4-12(5-3-10)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)
• InChIKey: NOFWSNMLTCIWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 281234-85-3
• MDL Number: MFCD13191658
• PubChem SID: 162029467
• PubChem CID: 18002455

CALCULATED PROPERTIES

• Acid pKa: 4.001076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6205519
• LogD (pH = 7.4): -0.6157178
• Log P: -0.6121337
• Molar Refractivity: 64.0299 cm^3
• Polarizability: 24.417372 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%