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

• ChemBase ID: 22035
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1c(c(cc(c1)C(=O)O)[N+](=O)[O-])N1CCCC(C1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H16N2O4/c1-9-3-2-6-14(8-9)11-5-4-10(13(16)17)7-12(11)15(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
• InChIKey: IXKFKPMYUCTQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylpiperidin-1-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(3-methylpiperidin-1-yl)-3-nitrobenzoic acid
• Synonyms: 4-(3-Methylpiperidin-1-yl)-3-nitrobenzoic acid; 4-(3-Methyl-piperidin-1-yl)-3-nitro-benzoic acid

Database IDs

• CAS Number: 380194-19-4
• MDL Number: MFCD02720464
• PubChem SID: 160985342
• PubChem CID: 3826134

CALCULATED PROPERTIES

• Acid pKa: 4.343288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.709852
• LogD (pH = 7.4): -0.03701551
• Log P: 2.8941958
• Molar Refractivity: 71.6811 cm^3
• Polarizability: 26.041811 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148°C; 90 - 94°C
• Hydrophobicity(logP): 4.002

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%