3-amino-4-hydroxy-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 79687
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: S(=O)(=O)(c1cc(c(cc1)O)N)N(C)C
• Canonical SMILES: Oc1ccc(cc1N)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H12N2O3S/c1-10(2)14(12,13)6-3-4-8(11)7(9)5-6/h3-5,11H,9H2,1-2H3
• InChIKey: BLKRLPPJSAMUNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-hydroxy-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-hydroxy-N,N-dimethylbenzenesulfonamide
• Synonyms: N1,N1-dimethyl-3-amino-4-hydroxybenzene-1-sulfonamide; 3-Amino-4-hydroxy-N,N-dimethylbenzenesulphonamide; 3-amino-4-hydroxy-N,N-dimethylbenzenesulfonamide

Database IDs

• CAS Number: 24962-75-2
• MDL Number: MFCD00179913
• PubChem SID: 162044450
• PubChem CID: 90667

CALCULATED PROPERTIES

• Acid pKa: 9.087532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.106393695
• LogD (pH = 7.4): -0.11464636
• Log P: -0.10586256
• Molar Refractivity: 54.6906 cm^3
• Polarizability: 21.09253 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C; 156-160°C
• Hydrophobicity(logP): 0.493

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%