4-amino-N-[6-(2H3)methoxy-5-methoxypyrimidin-4-yl]benzene-1-sulfonamide

• ChemBase ID: 157161
• Molecular Formular: C12H14N4O4S
• Molecular Mass: 310.32896
• Monoisotopic Mass: 310.07357595
• SMILES: COc1c(c(ncn1)NS(=O)(=O)c1ccc(cc1)N)OC
• Canonical SMILES: COc1c(OC)ncnc1NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
• InChIKey: PJSFRIWCGOHTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[6-(^2H₃)methoxy-5-methoxypyrimidin-4-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-[6-(^2H₃)methoxy-5-methoxypyrimidin-4-yl]benzenesulfonamide
• Synonyms: Sulfadoxine-d3; 磺胺多辛-d3

Database IDs

• CAS Number: 1262770-70-6
• MDL Number: MFCD10567357
• PubChem SID: 162251298
• PubChem CID: 71312412

CALCULATED PROPERTIES

• Acid pKa: 6.1161876
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.499187
• LogD (pH = 7.4): -0.2197638
• Log P: 0.58204734
• Molar Refractivity: 77.8083 cm^3
• Polarizability: 29.693306 Å^3
• Polar Surface Area: 116.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12D3H11N4O4S

DETAILS

Sigma Aldrich - 32997

Legal Information
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