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

• ChemBase ID: 22034
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1c(c(cc(c1)C(=O)O)[N+](=O)[O-])N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C13H16N2O4/c1-9-4-6-14(7-5-9)11-3-2-10(13(16)17)8-12(11)15(18)19/h2-3,8-9H,4-7H2,1H3,(H,16,17)
• InChIKey: UMFDTTHDTBZAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperidin-1-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(4-methylpiperidin-1-yl)-3-nitrobenzoic acid
• Synonyms: 4-(4-Methyl-piperidin-1-yl)-3-nitro-benzoic acid; 1-(4-Carboxy-2-nitrophenyl)-4-methylpiperidine; 5-Carboxy-2-(4-methylpiperidin-1-yl)nitrobenzene; 4-(4-Methylpiperidin-1-yl)-3-nitrobenzoic acid

Database IDs

• CAS Number: 312921-75-8
• MDL Number: MFCD01797463
• PubChem SID: 160985341
• PubChem CID: 2922148

CALCULATED PROPERTIES

• Acid pKa: 4.343535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4598027
• LogD (pH = 7.4): -0.24390303
• Log P: 2.816242
• Molar Refractivity: 70.7539 cm^3
• Polarizability: 26.04182 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-193°C; 90 - 94°C
• Hydrophobicity(logP): 4.002

Safety Information

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

Product Information

• Purity: 95%