4-{[3-(dimethylamino)propyl]amino}-3-nitrobenzoic acid hydrochloride

• ChemBase ID: 49762
• Molecular Formular: C12H18ClN3O4
• Molecular Mass: 303.74202
• Monoisotopic Mass: 303.09858375
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCCCN(C)C)[O-].Cl
• Canonical SMILES: CN(CCCNc1ccc(cc1[N+](=O)[O-])C(=O)O)C.Cl
• InChI: InChI=1S/C12H17N3O4.ClH/c1-14(2)7-3-6-13-10-5-4-9(12(16)17)8-11(10)15(18)19;/h4-5,8,13H,3,6-7H2,1-2H3,(H,16,17);1H
• InChIKey: UIEHYALKNUEYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562659
• PubChem SID: 162054525
• PubChem CID: 53410037

CALCULATED PROPERTIES

• Acid pKa: 4.358654
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.98160464
• LogD (pH = 7.4): -0.96051615
• Log P: -0.9588185
• Molar Refractivity: 73.7172 cm^3
• Polarizability: 26.455538 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false