3-nitro-4-[(oxan-4-ylmethyl)amino]benzoic acid

• ChemBase ID: 50046
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCC1CCOCC1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NCC1CCOCC1)C(=O)O
• InChI: InChI=1S/C13H16N2O5/c16-13(17)10-1-2-11(12(7-10)15(18)19)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2,(H,16,17)
• InChIKey: CWWDIBVRWOXOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-[(oxan-4-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 3-nitro-4-[(oxan-4-ylmethyl)amino]benzoic acid
• Synonyms: 3-Nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]-benzoic acid

Database IDs

• MDL Number: MFCD13562852
• PubChem SID: 162054809
• PubChem CID: 53409762

CALCULATED PROPERTIES

• Acid pKa: 4.35837
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.94525635
• LogD (pH = 7.4): -0.80436224
• Log P: 2.115378
• Molar Refractivity: 74.1262 cm^3
• Polarizability: 26.785059 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false