Chemical Properties of Sertraline (CAS 79617-96-2)

Sertraline

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InChI
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3
InChI Key
VGKDLMBJGBXTGI-UHFFFAOYSA-N
Formula
C17H17Cl2N
SMILES
CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21
Molecular Weight1
306.23
CAS
79617-96-2
Other Names
  • (1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine
  • (1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthylamine
  • (1S-cis)-1,2,3,4-Tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-1-naphthalenamine
  • CP 51974
  • 79559-97-0 (hydrochloride)
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Physical Properties

Property Value Unit Source
ΔfG° 394.66 kJ/mol Joback Calculated Property
ΔfH°gas 112.73 kJ/mol Joback Calculated Property
ΔfusH° 37.30 kJ/mol Joback Calculated Property
ΔvapH° 74.96 kJ/mol Joback Calculated Property
log10WS -6.09 Crippen Calculated Property
logPoct/wat 5.180 Crippen Calculated Property
McVol 226.470 ml/mol McGowan Calculated Property
Pc 2119.73 kPa Joback Calculated Property
Tboil 788.03 K Joback Calculated Property
Tc 1041.02 K Joback Calculated Property
Tfus 494.43 K Joback Calculated Property
Vc 0.853 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [623.18; 701.99] J/mol×K [788.03; 1041.02] Show Hide
Cp,gas 623.18 J/mol×K 788.03 Joback Calculated Property
Cp,gas 639.33 J/mol×K 830.20 Joback Calculated Property
Cp,gas 654.14 J/mol×K 872.36 Joback Calculated Property
Cp,gas 667.70 J/mol×K 914.53 Joback Calculated Property
Cp,gas 680.12 J/mol×K 956.69 Joback Calculated Property
Cp,gas 691.51 J/mol×K 998.86 Joback Calculated Property
Cp,gas 701.99 J/mol×K 1041.02 Joback Calculated Property

Similar Compounds

Sertraline, nor, acetyl. Sertraline, acetyl. N-Desmethylmirtazapine. Zinc octaethylporphyrin chloride. 5'-S-Methyl-5'-thioadenosine, N,O,O'-tris(trifluoroacetyl)-. Dihydroergokryptine. Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-. [2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-. Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester). Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form). Paclitaxel. Deserpidine. Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»,10«alpha»)-. Ergotamine. Ergocristine.

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Sources

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