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

• ChemBase ID: 73382
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: [N+](=O)(c1cccc(c1NCCN)C(=O)O)[O-]
• Canonical SMILES: NCCNc1c(cccc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H11N3O4/c10-4-5-11-8-6(9(13)14)2-1-3-7(8)12(15)16/h1-3,11H,4-5,10H2,(H,13,14)
• InChIKey: BWRXJVGKSNXVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 374063-88-4
• MDL Number: MFCD06245326
• PubChem SID: 162038302
• PubChem CID: 2771613

CALCULATED PROPERTIES

• Acid pKa: 4.143436
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3812126
• LogD (pH = 7.4): -1.3683994
• Log P: -1.3672035
• Molar Refractivity: 58.7825 cm^3
• Polarizability: 20.985218 Å^3
• Polar Surface Area: 121.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant