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

• ChemBase ID: 49632
• Molecular Formular: C11H14N2O5
• Molecular Mass: 254.23926
• Monoisotopic Mass: 254.09027156
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCCCOC)[O-]
• Canonical SMILES: COCCCNc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C11H14N2O5/c1-18-6-2-5-12-9-4-3-8(11(14)15)7-10(9)13(16)17/h3-4,7,12H,2,5-6H2,1H3,(H,14,15)
• InChIKey: SWVHFPNUWMJOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11543601
• PubChem SID: 162054395
• PubChem CID: 43235299

CALCULATED PROPERTIES

• Acid pKa: 4.3586097
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5366769
• LogD (pH = 7.4): -1.2129841
• Log P: 1.7065753
• Molar Refractivity: 66.7416 cm^3
• Polarizability: 23.847908 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false