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675126-07-5 molecular structure
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(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

ChemBase ID: 166456
Molecular Formular: C16H16Cl3N
Molecular Mass: 328.66394
Monoisotopic Mass: 327.03483256
SMILES and InChIs

SMILES:
[C@@H]1(CC[C@@H](c2c1cccc2)N)c1cc(c(cc1)Cl)Cl.Cl
Canonical SMILES:
N[C@H]1CC[C@@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl.Cl
InChI:
InChI=1S/C16H15Cl2N.ClH/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13;/h1-5,7,9,11,16H,6,8,19H2;1H/t11-,16+;/m1./s1
InChIKey:
YKXHIERZIRLOLD-VAGBGMFXSA-N

Cite this record

CBID:166456 http://www.chembase.cn/molecule-166456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
IUPAC Traditional name
(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
Synonyms
(1S,4R)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenamine Hydrochloride
(1S,4R)-N-Desmethyl Sertraline Hydrochloride
CAS Number
675126-07-5
PubChem SID
162260589
PubChem CID
46781183

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D292110 external link Add to cart
PubChem 46781183 external link
Data Source Data ID Price
TRC
D292110 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7105585  LogD (pH = 7.4) 2.4662852 
Log P 4.7167196  Molar Refractivity 80.9664 cm3
Polarizability 31.755754 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
285-287°C (dec.) 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 - D292110 external link
A metabolite of Sertraline. Used for treatment of CNS disorders.

REFERENCES

REFERENCES

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  • • Welch, W.M., et al.: J. Med. Chem. 27, 1508 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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