4-[(3-hydroxybutyl)amino]-3-nitrobenzoic acid

• ChemBase ID: 49476
• Molecular Formular: C11H14N2O5
• Molecular Mass: 254.23926
• Monoisotopic Mass: 254.09027156
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCCC(O)C)[O-]
• Canonical SMILES: CC(CCNc1ccc(cc1[N+](=O)[O-])C(=O)O)O
• InChI: InChI=1S/C11H14N2O5/c1-7(14)4-5-12-9-3-2-8(11(15)16)6-10(9)13(17)18/h2-3,6-7,12,14H,4-5H2,1H3,(H,15,16)
• InChIKey: HTTOYWKIDXAZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-hydroxybutyl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(3-hydroxybutyl)amino]-3-nitrobenzoic acid
• Synonyms: 4-[(3-Hydroxybutyl)amino]-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD13562480
• PubChem SID: 162054239
• PubChem CID: 53409952

CALCULATED PROPERTIES

• Acid pKa: 4.3585963
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.31011274
• LogD (pH = 7.4): -1.4395458
• Log P: 1.4800237
• Molar Refractivity: 66.4092 cm^3
• Polarizability: 23.780457 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false