5-amino-2-(4-methylpiperidin-1-yl)benzoic acid

• ChemBase ID: 16711
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(N2CCC(CC2)C)c(cc(cc1)N)C(=O)O
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1C(=O)O)N
• InChI: InChI=1S/C13H18N2O2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13(16)17/h2-3,8-9H,4-7,14H2,1H3,(H,16,17)
• InChIKey: WLIBXILRXKJRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(4-methylpiperidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-amino-2-(4-methylpiperidin-1-yl)benzoic acid
• Synonyms: 5-amino-2-(4-methyl-1-piperidinyl)benzoic acid; 5-Amino-2-(4-methyl-piperidin-1-yl)-benzoic acid

Database IDs

• CAS Number: 78243-68-2
• MDL Number: MFCD05259349
• PubChem SID: 160980018
• PubChem CID: 1518885

CALCULATED PROPERTIES

• Acid pKa: 0.47463575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35278025
• LogD (pH = 7.4): -0.045525026
• Log P: 0.34451982
• Molar Refractivity: 69.1338 cm^3
• Polarizability: 25.25552 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false