sodium 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione benzoate

• ChemBase ID: 107735
• Molecular Formular: C15H15N4NaO4
• Molecular Mass: 338.29377
• Monoisotopic Mass: 338.09909926
• SMILES: [Na+].[O-]C(=O)c1ccccc1.Cn1cnc2c1c(=O)n(C)c(=O)n2C
• Canonical SMILES: [O-]C(=O)c1ccccc1.Cn1cnc2c1c(=O)n(C)c(=O)n2C.[Na+]
• InChI: InChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1
• InChIKey: JWBPVFVNISJVEM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione benzoate
• IUPAC Traditional name: sodium caffeine benzoate; potassium caffeine benzoate
• Synonyms: Caffeine-sodium benzoate; CAFFEINE SODIUM BENZOATE; 咖啡因-苯甲酸钠

Database IDs

• CAS Number: 8000-95-1
• MDL Number: MFCD00050906
• PubChem SID: 162093521
• PubChem CID: 23669229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5456457
• LogD (pH = 7.4): -0.5456456
• Log P: -0.5456456
• Molar Refractivity: 49.8312 cm^3
• Polarizability: 17.868532 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EV6640000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Concentration: 50:50 (wt:wt mixture)