5-amino-2-[(4-aminophenyl)amino]benzene-1-sulfonic acid

• ChemBase ID: 144685
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: c1cc(ccc1N)Nc1ccc(cc1S(=O)(=O)O)N
• Canonical SMILES: Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N
• InChI: InChI=1S/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)
• InChIKey: VKURVCNKVWKGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-[(4-aminophenyl)amino]benzene-1-sulfonic acid
• IUPAC Traditional name: 5-amino-2-[(4-aminophenyl)amino]benzenesulfonic acid
• Synonyms: 5-Amino-2-[(4-aminophenyl)amino]benzenesulfonic acid; 5-氨基-2-[(4-氨基苯基)氨基]苯磺酸

Database IDs

• CAS Number: 119-70-0
• EC Number: 204-344-4
• MDL Number: MFCD00025301
• PubChem SID: 162238897; 24879583
• PubChem CID: 67070

CALCULATED PROPERTIES

• Acid pKa: -4.8967648
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.19593096
• LogD (pH = 7.4): -1.1926358
• Log P: 0.44673875
• Molar Refractivity: 74.5675 cm^3
• Polarizability: 27.948034 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: H2NC6H4NHC6H3(NH2)SO3H

DETAILS

Sigma Aldrich - 556785

Packaging
25 g in glass bottle