3-amino-1-(4-methylbenzenesulfonyl)urea hydrochloride

• ChemBase ID: 52505
• Molecular Formular: C8H12ClN3O3S
• Molecular Mass: 265.71718
• Monoisotopic Mass: 265.02878994
• SMILES: NNC(=O)NS(=O)(=O)c1ccc(cc1)C.Cl
• Canonical SMILES: NNC(=O)NS(=O)(=O)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C8H11N3O3S.ClH/c1-6-2-4-7(5-3-6)15(13,14)11-8(12)10-9;/h2-5H,9H2,1H3,(H2,10,11,12);1H
• InChIKey: WIPOUWKZGVUWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-methylbenzenesulfonyl)urea hydrochloride
• IUPAC Traditional name: 3-amino-1-(4-methylbenzenesulfonyl)urea hydrochloride
• Synonyms: 4-(4-Methylphenylsulfonyl)semicarbazide hydrochloride

Database IDs

• CAS Number: 206761-77-5
• MDL Number: MFCD00060728
• PubChem SID: 162057268
• PubChem CID: 2760129

CALCULATED PROPERTIES

• Acid pKa: 4.169005
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3824523
• LogD (pH = 7.4): -0.4900265
• Log P: 0.16911842
• Molar Refractivity: 55.9838 cm^3
• Polarizability: 21.925192 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false