4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid

• ChemBase ID: 48271
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1([N+](=O)[O-])c(N2C(C)CCCC2)ccc(c1)C(=O)O
• Canonical SMILES: CC1CCCCN1c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H16N2O4/c1-9-4-2-3-7-14(9)11-6-5-10(13(16)17)8-12(11)15(18)19/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)
• InChIKey: UHWPLXRYHKRNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(2-methylpiperidin-1-yl)-3-nitrobenzoic acid
• Synonyms: 4-(2-Methyl-1-piperidinyl)-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD11039342
• PubChem SID: 162053034
• PubChem CID: 43176702

CALCULATED PROPERTIES

• Acid pKa: 4.3401084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7585808
• LogD (pH = 7.4): 0.012277947
• Log P: 2.945798
• Molar Refractivity: 71.6283 cm^3
• Polarizability: 26.041697 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false