3,5-diamino-4-methylbenzene-1-sulfonic acid

• ChemBase ID: 291786
• Molecular Formular: C7H10N2O3S
• Molecular Mass: 202.2309
• Monoisotopic Mass: 202.04121319
• SMILES: Cc1c(N)cc(cc1N)S(=O)(=O)O
• Canonical SMILES: Cc1c(N)cc(cc1N)S(=O)(=O)O
• InChI: InChI=1S/C7H10N2O3S/c1-4-6(8)2-5(3-7(4)9)13(10,11)12/h2-3H,8-9H2,1H3,(H,10,11,12)
• InChIKey: IPQWXJDRMKGSFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diamino-4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 3,5-diamino-4-methylbenzenesulfonic acid
• Synonyms: 3,5-Diamino-4-methylbenzenesulfonic acid

Database IDs

• CAS Number: 98-25-9
• MDL Number: MFCD00035929
• PubChem SID: 180677317
• PubChem CID: 66812

CALCULATED PROPERTIES

• Acid pKa: -4.3146963
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6243846
• LogD (pH = 7.4): -2.341858
• Log P: -0.2727502
• Molar Refractivity: 51.1225 cm^3
• Polarizability: 19.039217 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%