4-[(2-aminoethyl)amino]-3-nitrobenzoic acid

• ChemBase ID: 311586
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1NCCN)[O-]
• Canonical SMILES: NCCNc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H11N3O4/c10-3-4-11-7-2-1-6(9(13)14)5-8(7)12(15)16/h1-2,5,11H,3-4,10H2,(H,13,14)
• InChIKey: UFDQDPCNAIIBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminoethyl)amino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(2-aminoethyl)amino]-3-nitrobenzoic acid
• Synonyms: 4-[(2-aminoethyl)amino]-3-nitrobenzoic acid

Database IDs

• CAS Number: 59320-41-1
• MDL Number: MFCD03704199

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.382305
• LogD (pH = 7.4): -1.368395
• Log P: -1.3672218
• Molar Refractivity: 57.7783 cm^3
• Polarizability: 20.983337 Å^3
• Polar Surface Area: 118.49 Å^2