4-amino-N-(5-methyl-1,2-oxazol-3-yl)(1,2,3,4,5,6-13C6)benzene-1-sulfonamide

• ChemBase ID: 157011
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 259.23356903
• Monoisotopic Mass: 259.07224126
• SMILES: Cc1cc(no1)NS(=O)(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N
• Canonical SMILES: N[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)Nc1noc(c1)C
• InChI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)/i2+1,3+1,4+1,5+1,8+1,9+1
• InChIKey: JLKIGFTWXXRPMT-AHBHZWPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)(1,2,3,4,5,6-^1^3C₆)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)(1,2,3,4,5,6-^1^3C₆)benzenesulfonamide
• Synonyms: 4-Amino-N-(5-methyl-3-isoxazolyl)benzene-13C6-sulfonamide; N1-(5-Methylisoxazol-3-yl)sulfanilamide-13C6; Sulfamethoxazole-(phenyl-13C6); 4-氨基-N-(5-甲基-3-异噁唑基)苯-13C6-磺酰胺; N1-(5-甲基异噁唑基-3-基)磺胺-13C6; 新诺明-苯基-13C6

Database IDs

• CAS Number: 1196157-90-0
• MDL Number: MFCD16652518
• PubChem SID: 162251148
• PubChem CID: 71312389

CALCULATED PROPERTIES

• Acid pKa: 6.1607323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71531665
• LogD (pH = 7.4): 9.2554867E-4
• Log P: 0.7905494
• Molar Refractivity: 64.4958 cm^3
• Polarizability: 24.161753 Å^3
• Polar Surface Area: 98.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6C4H11N3O3S

DETAILS

Sigma Aldrich - 32514

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC