5-amino-2-methylbenzene-1-sulfonamide

• ChemBase ID: 63382
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)N
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C7H10N2O2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H2,9,10,11)
• InChIKey: KTPBKMYOIFHJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-methylbenzenesulfonamide
• Synonyms: 5-Amino-2-methylbenzenesulfonamide

Database IDs

• CAS Number: 6973-09-7
• MDL Number: MFCD06681071
• PubChem SID: 162029121
• PubChem CID: 235511

CALCULATED PROPERTIES

• Acid pKa: 10.47999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26267943
• LogD (pH = 7.4): 0.2634384
• Log P: 0.263772
• Molar Refractivity: 47.9575 cm^3
• Polarizability: 18.539595 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Partition Coefficient: -0.0050
• Hydrophobicity(logP): -0.073

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 96%