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

• ChemBase ID: 109213
• Molecular Formular: C15H15N4NaO5
• Molecular Mass: 354.29317
• Monoisotopic Mass: 354.09401388
• SMILES: [Na+].Oc1ccccc1C(=O)[O-].Cn1cnc2c1c(=O)n(C)c(=O)n2C
• Canonical SMILES: [O-]C(=O)c1ccccc1O.Cn1cnc2c1c(=O)n(C)c(=O)n2C.[Na+]
• InChI: InChI=1S/C8H10N4O2.C7H6O3.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-6-4-2-1-3-5(6)7(9)10;/h4H,1-3H3;1-4,8H,(H,9,10);/q;;+1/p-1
• InChIKey: MJZVAJZDKMFTBN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 2-hydroxybenzoate
• IUPAC Traditional name: potassium caffeine o-hydroxybenzoate
• Synonyms: CAFFEINE SODIUM SALICYLATE

Database IDs

• CAS Number: 8002-85-5
• PubChem SID: 162094990
• PubChem CID: 23675768

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

DETAILS

MP Biomedicals - 05210243

MP Biomedicals Rare Chemical collection