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1189473-03-7 molecular structure
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1,3-diethyl 2-(6-chloro-9H-carbazol-2-yl)-2-(2H3)methylpropanedioate

ChemBase ID: 167325
Molecular Formular: C20H20ClNO4
Molecular Mass: 373.8301
Monoisotopic Mass: 373.10808581
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[nH]c1c2ccc(c1)C(C(=O)OCC)(C(=O)OCC)C)Cl
Canonical SMILES:
CCOC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)(C(=O)OCC)C
InChI:
InChI=1S/C20H20ClNO4/c1-4-25-18(23)20(3,19(24)26-5-2)12-6-8-14-15-11-13(21)7-9-16(15)22-17(14)10-12/h6-11,22H,4-5H2,1-3H3
InChIKey:
VCWSZWDBRMAJJJ-UHFFFAOYSA-N

Cite this record

CBID:167325 http://www.chembase.cn/molecule-167325.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-(6-chloro-9H-carbazol-2-yl)-2-(2H3)methylpropanedioate
IUPAC Traditional name
1,3-diethyl 2-(6-chloro-9H-carbazol-2-yl)-2-(2H3)methylpropanedioate
Synonyms
(6-Chloro-9H-carbazol-2-yl)methyl-propanedioic Acid Diethyl Ester
Diethyl-(6-chloro-2-carbazolyl)methyl-d3 Malonate
CAS Number
1189473-03-7
PubChem SID
162261458
PubChem CID
45039001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D444027 external link Add to cart
PubChem 45039001 external link
Data Source Data ID Price
TRC
D444027 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.7494545  H Acceptors
H Donor LogD (pH = 5.5) 4.628776 
LogD (pH = 7.4) 4.628776  Log P 4.628776 
Molar Refractivity 99.4127 cm3 Polarizability 41.145687 Å3
Polar Surface Area 68.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
134-135°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D444027 external link
A labelled intermediate in the synthesis of Caprofen-d3.

REFERENCES

REFERENCES

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  • • Randall, L.O., et al.: Arch. Int. Pharmacodyn., 220,94 (1976)
  • • Yu, T.F., et al.: J. Clin. Pharmacol., 20, 347 (1976)
  • • O’Brien, W.M., et al.: Pharmacotherapy, 7, 16 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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