Home > Compound List > Compound details
85-18-7 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:103110 http://www.chembase.cn/molecule-103110.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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-1,3-dimethyl-2,6(1H,3H)-purinedione
8-CHLOROTHEOPHYLLINE
8-chloro-1,3-dimethyl-1H-purine-2,6(3H,9H)-dione
8-chloro-3,9-dihydro-1,3-dimethyl-1H-Purine-2,6-dione
1,3-Dimethyl-8-chloroxanthine
8-Chloro-1,3-dimethylxanthine
8-Chlorotheophylline
8-Chloro-1,3-dimethyl-2,6-purinedione
NSC 6113
8-氯-1,3-二甲基-2,6(1H,3H)-嘌呤二酮
8-氯茶碱
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

CALCULATED PROPERTIES

JChem
Acid pKa 8.689092  H Acceptors
H Donor LogD (pH = 5.5) 0.10512741 
LogD (pH = 7.4) 0.0863359  Log P 0.10537535 
Molar Refractivity 48.6507 cm3 Polarizability 18.180365 Å3
Polar Surface Area 69.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>300°C expand Show data source
290 °C (dec.)(lit.) expand Show data source
ca 290°C dec. expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
XH5063000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P312-P330-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Admin Routes
Oral expand Show data source
Legal Status
Rx-only expand Show data source
Gene Information
rat ... Adora1(29290), Adora2a(25369) expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C7H7ClN4O2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 02150659 external link
Forms pharmacologically-active complexes with numerous compounds.
MP Biomedicals - 05215816 external link
MP Biomedicals Rare Chemical collection
Toronto Research Chemicals - C411440 external link
A stimulant drug. It can be used as a binding agent to form stable salts of pharmaceutical drugs.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lyles, M. et al.: J. Med. Chem. 44, 4650 (2001).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle