4-{[2-(dimethylamino)ethyl]amino}-3-nitrobenzoic acid

• ChemBase ID: 49580
• Molecular Formular: C11H15N3O4
• Molecular Mass: 253.2545
• Monoisotopic Mass: 253.10625598
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCCN(C)C)[O-]
• Canonical SMILES: CN(CCNc1ccc(cc1[N+](=O)[O-])C(=O)O)C
• InChI: InChI=1S/C11H15N3O4/c1-13(2)6-5-12-9-4-3-8(11(15)16)7-10(9)14(17)18/h3-4,7,12H,5-6H2,1-2H3,(H,15,16)
• InChIKey: JVXUOEPLAWLTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(dimethylamino)ethyl]amino}-3-nitrobenzoic acid
• IUPAC Traditional name: 4-{[2-(dimethylamino)ethyl]amino}-3-nitrobenzoic acid
• Synonyms: 4-{[2-(Dimethylamino)ethyl]amino}-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD11523528
• PubChem SID: 162054343
• PubChem CID: 25704099

CALCULATED PROPERTIES

• Acid pKa: 4.2855763
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0308731
• LogD (pH = 7.4): -1.0254909
• Log P: -1.0164393
• Molar Refractivity: 68.8518 cm^3
• Polarizability: 24.628695 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false