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523-87-5 molecular structure
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8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; [2-(diphenylmethoxy)ethyl]dimethylamine

ChemBase ID: 105426
Molecular Formular: C24H28ClN5O3
Molecular Mass: 469.96382
Monoisotopic Mass: 469.18806746
SMILES and InChIs

SMILES:
CN(C)CCOC(c1ccccc1)c1ccccc1.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.CN(CCOC(c1ccccc1)c1ccccc1)C
InChI:
InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10)
InChIKey:
NFLLKCVHYJRNRH-UHFFFAOYSA-N

Cite this record

CBID:105426 http://www.chembase.cn/molecule-105426.html

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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; [2-(diphenylmethoxy)ethyl]dimethylamine
IUPAC Traditional name
diphenhydramine promethazine teoclate
8-chlorotheophylline; diphenhydramine
Synonyms
Dramamine
Amosyt
Anautine
Diphenhydrinate
Travelin
Vomex A
DIMENHYDRINATE
N-(2-Diphenylmethoxyethyl)-N,N-dimethylammonium 8-chlorotheophyllinate
Dimenhydrinate
CAS Number
523-87-5
EC Number
208-350-8
MDL Number
MFCD00054265
PubChem SID
162093608
PubChem CID
10660

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10660 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.52368176  LogD (pH = 7.4) 2.174247 
Log P 3.6519072  Molar Refractivity 79.927 cm3
Polarizability 31.40543 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
XH5082000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
R:22-36/37/38 expand Show data source
Safety Statements
S:25-26-36/37/39 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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