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144010-85-5 molecular structure
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(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride

ChemBase ID: 166421
Molecular Formular: C19H20ClFN2O
Molecular Mass: 346.8263032
Monoisotopic Mass: 346.12481917
SMILES and InChIs

SMILES:
c1(ccc2c(c1)CO[C@@]2(c1ccc(cc1)F)CCCNC)C#N.Cl
Canonical SMILES:
CNCCC[C@@]1(OCc2c1ccc(c2)C#N)c1ccc(cc1)F.Cl
InChI:
InChI=1S/C19H19FN2O.ClH/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19;/h3-8,11,22H,2,9-10,13H2,1H3;1H/t19-;/m1./s1
InChIKey:
DYIZNULSIBGJPJ-FSRHSHDFSA-N

Cite this record

CBID:166421 http://www.chembase.cn/molecule-166421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride
IUPAC Traditional name
(1R)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile hydrochloride
Synonyms
(1R)-1-(4-Fluorophenyl)-1,3-dihydro-1-[3-(methylamino)propyl]-5-isobenzofurancarbonitrile Hydrochloride
(R)-(-)-N-Demethylcitalopram Hydrochloride
(R)-Desmethyl Citalopram Hydrochloride
CAS Number
144010-85-5
PubChem SID
162260554
PubChem CID
46781156

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D291565 external link Add to cart
PubChem 46781156 external link
Data Source Data ID Price
TRC
D291565 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781156 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.1461039  LogD (pH = 7.4) 0.49438983 
Log P 3.3812563  Molar Refractivity 88.7255 cm3
Polarizability 33.919804 Å3 Polar Surface Area 45.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
70-72°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - D291565 external link
The (R)-enantiomer metabolite of Citalopram, an inhibitor of serotonin (5-HT) uptake. Used as an antidepressant.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Yue, Q., et al.: Br. J. Clin. Pharm., 28, 639 (1989)
  • • Milne, R., et al.: Drugs, 41, 450 (1989)
  • • Personne, M., et al.: J. Toxicol. Clin. Toxicol., 35, 237 (1989)
  • • Olesen, O., et al.: Pharmacology, 59, 298 (1989)
  • • Zheng, Z., et al.: Ther. Drug Monit., 22, 2
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PATENTS

PATENTS

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INTERNET

INTERNET

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