8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 103110
• Molecular Formular: C7H7ClN4O2
• Molecular Mass: 214.60908
• Monoisotopic Mass: 214.02575316
• SMILES: Cn1c(=O)n(C)c2c([nH]c(Cl)n2)c1=O
• Canonical SMILES: Clc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
• InChIKey: RYIGNEOBDRVTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 8-chloro-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: promethazine teoclate; 8-chlorotheophylline
• Synonyms: 8-chloro-3,9-dihydro-1,3-dimethyl-1H-Purine-2,6-dione; 1,3-Dimethyl-8-chloroxanthine; 8-Chloro-1,3-dimethylxanthine; NSC 6113; 8-Chloro-1,3-dimethyl-2,6(1H,3H)-purinedione; 8-CHLOROTHEOPHYLLINE; 8-chloro-1,3-dimethyl-1H-purine-2,6(3H,9H)-dione; 8-Chlorotheophylline; 8-Chloro-1,3-dimethyl-2,6-purinedione; 8-氯-1,3-二甲基-2,6(1H,3H)-嘌呤二酮; 8-氯茶碱

Database IDs

• CAS Number: 85-18-7
• EC Number: 201-590-4
• MDL Number: MFCD00005581
• Beilstein Number: 203068
• PubChem SID: 162090268; 24892943
• PubChem CID: 10661
• CHEBI ID: 59771
• CHEMBL: 88611
• Chemspider ID: 10211
• Unique Ingredient Identifier: GE2UA340FM
• Wikipedia Title: 8-Chlorotheophylline

CALCULATED PROPERTIES

• Acid pKa: 8.689092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10512741
• LogD (pH = 7.4): 0.0863359
• Log P: 0.10537535
• Molar Refractivity: 48.6507 cm^3
• Polarizability: 18.180365 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >300°C; 290 °C (dec.)(lit.); ca 290°C dec.

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• RTECS: XH5063000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only
• Gene Information: rat ... Adora1(29290), Adora2a(25369)

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C7H7ClN4O2

DETAILS

MP Biomedicals - 05215816

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150659

Forms pharmacologically-active complexes with numerous compounds.

Toronto Research Chemicals - C411440

A stimulant drug. It can be used as a binding agent to form stable salts of pharmaceutical drugs.

REFERENCES

• Lyles, M. et al.: J. Med. Chem. 44, 4650 (2001).