4-amino-3-[(2-amino-5-carboxyphenyl)disulfanyl]benzoic acid

• ChemBase ID: 71584
• Molecular Formular: C14H12N2O4S2
• Molecular Mass: 336.38608
• Monoisotopic Mass: 336.02384887
• SMILES: c1(SSc2cc(C(=O)O)ccc2N)cc(C(=O)O)ccc1N
• Canonical SMILES: OC(=O)c1ccc(c(c1)SSc1cc(ccc1N)C(=O)O)N
• InChI: InChI=1S/C14H12N2O4S2/c15-9-3-1-7(13(17)18)5-11(9)21-22-12-6-8(14(19)20)2-4-10(12)16/h1-6H,15-16H2,(H,17,18)(H,19,20)
• InChIKey: JDRRJHFHSIBHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-[(2-amino-5-carboxyphenyl)disulfanyl]benzoic acid
• IUPAC Traditional name: 4-amino-3-[(2-amino-5-carboxyphenyl)disulfanyl]benzoic acid
• Synonyms: 3,3'-Dithiobis(4-aminobenzoic acid)

Database IDs

• PubChem SID: 162103644
• PubChem CID: 16043554

CALCULATED PROPERTIES

• Acid pKa: 4.29772
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.32340252
• LogD (pH = 7.4): -3.227814
• Log P: 2.2310588
• Molar Refractivity: 86.3734 cm^3
• Polarizability: 33.0186 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT