5-amino-2-(3-methylpiperidin-1-yl)benzoic acid

• ChemBase ID: 312009
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(c(N2CC(CCC2)C)ccc(c1)N)C(=O)O
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1C(=O)O)N
• InChI: InChI=1S/C13H18N2O2/c1-9-3-2-6-15(8-9)12-5-4-10(14)7-11(12)13(16)17/h4-5,7,9H,2-3,6,8,14H2,1H3,(H,16,17)
• InChIKey: HLHXVRSOPLAEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(3-methylpiperidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-amino-2-(3-methylpiperidin-1-yl)benzoic acid
• Synonyms: 5-amino-2-(3-methyl-1-piperidinyl)benzoic acid

Database IDs

• CAS Number: 78243-67-1
• MDL Number: MFCD08691778

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31435704
• LogD (pH = 7.4): 0.0076285442
• Log P: 0.3122234
• Molar Refractivity: 69.0568 cm^3
• Polarizability: 25.255508 Å^3
• Polar Surface Area: 66.56 Å^2