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1173019-42-5 molecular structure
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2-(6-chloro-9H-carbazol-2-yl)(3,3,3-2H3)propanoic acid

ChemBase ID: 157358
Molecular Formular: C15H12ClNO2
Molecular Mass: 273.71428
Monoisotopic Mass: 273.05565631
SMILES and InChIs

SMILES:
CC(c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O
Canonical SMILES:
OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C
InChI:
InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)
InChIKey:
PUXBGTOOZJQSKH-UHFFFAOYSA-N

Cite this record

CBID:157358 http://www.chembase.cn/molecule-157358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-chloro-9H-carbazol-2-yl)(3,3,3-2H3)propanoic acid
IUPAC Traditional name
2-(6-chloro-9H-carbazol-2-yl)(3,3,3-2H3)propanoic acid
Synonyms
6-Chloro-α-(methyl-d3)-9H-carbazole-2-acetic Acid
(dl)-6-Chloro-α-(methyl-d3)carbazole-2-acetic Acid
C 5720-d3
Carprodyl-d3
(+/-)-Carprofen-d3
Imadyl-d3
NSC 297935-d3
Rimadyl-d3
Ro 20-5720-d3
rac Carprofen-d3
6-Chloro-α-methyl-d3-9H-carbazole-2-acetic acid
Carprofen-d3
6-氯-α-甲基-d3-9H-咔唑-2-乙酸
卡洛芬-d3
CAS Number
1173019-42-5
MDL Number
MFCD09840202
PubChem SID
162251495
PubChem CID
45038581

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45038581 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4157977  H Acceptors
H Donor LogD (pH = 5.5) 2.7586398 
LogD (pH = 7.4) 0.99989116  Log P 3.875665 
Molar Refractivity 74.1591 cm3 Polarizability 30.937641 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Brownish Gray Solid expand Show data source
Melting Point
187-192°C (dec.) expand Show data source
Mass Shift
M+3 expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C15D3H9ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 32736 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - C184352 external link
Labelled Carprofen (C184350). Anti-inflammatory.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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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