1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione hydrate

• ChemBase ID: 295377
• Molecular Formular: C7H10N4O3
• Molecular Mass: 198.1793
• Monoisotopic Mass: 198.0752902
• SMILES: Cn1c2c(c(=O)n(c1=O)C)nc[nH]2.O
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)nc[nH]2.O
• InChI: InChI=1S/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2
• InChIKey: INQSMEFCAIHTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione hydrate
• IUPAC Traditional name: constant-T hydrate
• Synonyms: 1,3-Dimethylxanthine monohydrate; Theophylline monohydrate; 茶碱 一水合物

Database IDs

• CAS Number: 5967-84-0
• EC Number: 200-385-7
• MDL Number: MFCD00151659
• Beilstein Number: 13463
• Merck Index: 149285
• PubChem SID: 180680908
• PubChem CID: 91268

CALCULATED PROPERTIES

• Acid pKa: 11.435562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8089867
• LogD (pH = 7.4): -0.80867964
• Log P: -0.808639
• Molar Refractivity: 43.6248 cm^3
• Polarizability: 16.129337 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-274°C

Safety Information

• RTECS: XH3850000
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 99%