4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide

• ChemBase ID: 113701
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C
• InChI: InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
• InChIKey: YZMCKZRAOLZXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: domian
• Synonyms: 4-Amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide; Sulfisomidine; 4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide; N1-(2,6-Dimethylpyrimidin-4-yl)sulfanilamide; Sulfisomidin; 4-氨基-N-(2,6-二甲基-4-嘧啶基)苯磺酰胺; N1-(2,6-二甲基嘧啶-4-基)磺胺; 磺胺索嘧啶

Database IDs

• CAS Number: 515-64-0
• EC Number: 208-204-3
• MDL Number: MFCD00010567
• Beilstein Number: 261305
• PubChem SID: 24870556; 162098557
• PubChem CID: 5343
• CHEBI ID: 32166
• ATC CODE: J01EB01
• CHEMBL: 485696
• Chemspider ID: 5150
• KEGG ID: D01526
• Unique Ingredient Identifier: W03L3ODK6E
• Wikipedia Title: Sulfisomidine

CALCULATED PROPERTIES

• Acid pKa: 6.123064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9694977
• LogD (pH = 7.4): 0.27636325
• Log P: 0.9113176
• Molar Refractivity: 73.7843 cm^3
• Polarizability: 28.100496 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-243 °C(lit.)
• Partition Coefficient: 0.64

Safety Information

• RTECS: WO9270000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Admin Routes: Oral
• Excretion: Renal, 85%
• Metabolism: Minor acetylation

Product Information

• Purity: 95+%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12H14N4O2S

DETAILS

Sigma Aldrich - 46908

Legal Information
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