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

• ChemBase ID: 22143
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)O)C(=O)O
• Canonical SMILES: OC1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C12H14N2O5/c15-9-3-5-13(6-4-9)10-2-1-8(12(16)17)7-11(10)14(18)19/h1-2,7,9,15H,3-6H2,(H,16,17)
• InChIKey: XPWZWQDPXCVKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxypiperidin-1-yl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(4-hydroxypiperidin-1-yl)-3-nitrobenzoic acid
• Synonyms: 3-Nitro-4-(piperidin-4-ol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09038306
• PubChem SID: 160985450
• PubChem CID: 25704121

CALCULATED PROPERTIES

• Acid pKa: 4.343218
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.18733594
• LogD (pH = 7.4): -1.9342296
• Log P: 0.99691635
• Molar Refractivity: 68.7918 cm^3
• Polarizability: 24.895403 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185°C

Safety Information

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