4-[(2-aminoethyl)amino]benzoic acid dihydrochloride

• ChemBase ID: 42345
• Molecular Formular: C9H14Cl2N2O2
• Molecular Mass: 253.12566
• Monoisotopic Mass: 252.04323306
• SMILES: C(=O)(c1ccc(NCCN)cc1)O.Cl.Cl
• Canonical SMILES: NCCNc1ccc(cc1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C9H12N2O2.2ClH/c10-5-6-11-8-3-1-7(2-4-8)9(12)13;;/h1-4,11H,5-6,10H2,(H,12,13);2*1H
• InChIKey: HDSPCMGBTIFQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminoethyl)amino]benzoic acid dihydrochloride
• IUPAC Traditional name: 4-[(2-aminoethyl)amino]benzoic acid dihydrochloride
• Synonyms: 4-[(2-Aminoethyl)amino]benzenecarboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD00664237
• PubChem SID: 162047108
• PubChem CID: 24213740

CALCULATED PROPERTIES

• Acid pKa: 4.727156
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0104816
• LogD (pH = 7.4): -1.9581913
• Log P: -1.9578497
• Molar Refractivity: 51.4578 cm^3
• Polarizability: 19.00669 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 °C; 289°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%