4-amino-N-(pyrimidin-2-yl)-N-sodiobenzene-1-sulfonamide

• ChemBase ID: 130725
• Molecular Formular: C10H9N4NaO2S
• Molecular Mass: 272.25883
• Monoisotopic Mass: 272.03439083
• SMILES: c1cnc(nc1)N([Na])S(=O)(=O)c1ccc(cc1)N
• Canonical SMILES: [Na]N(S(=O)(=O)c1ccc(cc1)N)c1ncccn1
• InChI: InChI=1S/C10H9N4O2S.Na/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1
• InChIKey: JLDCNMJPBBKAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(pyrimidin-2-yl)-N-sodiobenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(pyrimidin-2-yl)-N-sodiobenzenesulfonamide
• Synonyms: Sulfadiazine sodium salt; 4-Amino-N-(2-pyrimidinyl)benzenesulfonamide sodium salt; SPS Agar Supplement; 4-氨基-N-(2-嘧啶基)苯磺酰胺 钠盐; SPS 琼脂添加剂; 磺胺嘧啶 钠盐

Database IDs

• CAS Number: 547-32-0
• EC Number: 208-919-0
• MDL Number: MFCD00067333
• Beilstein Number: 4068213
• PubChem SID: 24880417; 162225003; 24899698
• PubChem CID: 15899898

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80224466
• LogD (pH = 7.4): -0.80210185
• Log P: -0.8021
• Molar Refractivity: 63.4009 cm^3
• Polarizability: 26.252115 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: WP2000000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-42/43
• Safety Statements: 22-26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98%; ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C10H9N4NaO2S