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

• ChemBase ID: 73435
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: O=C(c1c(c(ccc1)N)NCCN)O
• Canonical SMILES: NCCNc1c(N)cccc1C(=O)O
• InChI: InChI=1S/C9H13N3O2/c10-4-5-12-8-6(9(13)14)2-1-3-7(8)11/h1-3,12H,4-5,10-11H2,(H,13,14)
• InChIKey: SWSKNWWEQFLJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 394655-20-0
• MDL Number: MFCD06245364
• PubChem SID: 162038355
• PubChem CID: 2771662

CALCULATED PROPERTIES

• Acid pKa: 5.401067
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.3414237
• LogD (pH = 7.4): -2.137175
• Log P: -2.141709
• Molar Refractivity: 56.1582 cm^3
• Polarizability: 20.16216 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant