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114041-35-9 molecular structure
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1-(6-chloro-9H-carbazol-2-yl)-1,1-dimethoxypropan-2-ol

ChemBase ID: 164208
Molecular Formular: C17H18ClNO3
Molecular Mass: 319.78272
Monoisotopic Mass: 319.09752112
SMILES and InChIs

SMILES:
c12[nH]c3c(c1ccc(c2)C(C(O)C)(OC)OC)cc(cc3)Cl
Canonical SMILES:
COC(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)(C(O)C)OC
InChI:
InChI=1S/C17H18ClNO3/c1-10(20)17(21-2,22-3)11-4-6-13-14-9-12(18)5-7-15(14)19-16(13)8-11/h4-10,19-20H,1-3H3
InChIKey:
QTDQYWLFPXKKNK-UHFFFAOYSA-N

Cite this record

CBID:164208 http://www.chembase.cn/molecule-164208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-chloro-9H-carbazol-2-yl)-1,1-dimethoxypropan-2-ol
IUPAC Traditional name
1-(6-chloro-9H-carbazol-2-yl)-1,1-dimethoxypropan-2-ol
Synonyms
6-Chloro-β,β-dimethoxy-α-methyl-9H-carbazole-2-ethanol
CAS Number
114041-35-9
PubChem SID
162258343
PubChem CID
15188603

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C365345 external link Add to cart
PubChem 15188603 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 15188603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.3247  H Acceptors
H Donor LogD (pH = 5.5) 3.8103898 
LogD (pH = 7.4) 3.810389  Log P 3.8103898 
Molar Refractivity 86.4439 cm3 Polarizability 36.100113 Å3
Polar Surface Area 54.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C365345 external link
An intermediate of Carprofen, a carbazole-based nonsteroidal antiinflammatory agent.

REFERENCES

REFERENCES

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  • • Stoltenborg, J.K., et al.: J. Pharm. Sci., 70, 1207 (1981)
  • • Brain, S.D., et al.: Pharm. Ther., 46, 57 (1981)
  • • Williams, K.M., et al.: Adv. Drug Res., 24, 121 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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