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CAS 59729-33-8 Citalopram molecular structure lightbox
CAS RN: 59729-33-8

Citalopram

  • Product code: SSC-168264
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 59729-33-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

59729-33-8 / 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

Standard CAS: 59729-33-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
59729-33-8
Multi CAS
Yes
Molecular Formula
C20FH21N2O
Molecular Weight
324.400000
Exact Mass
324.163791
InChI
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
InChIKey
WSEQXVZVJXJVFP-UHFFFAOYSA-N

Physical Properties

Melting Point
182-188 Crystals from isopropanol. MP: 182-183. Freely soluble in water, ethanol, chloroform /Citolapram hydrobromide/ 178 °C
Boiling Point
347-358 BP: 175-181 °C at 0.03 mm Hg /Citalopram/
Physical Description
Solid
Appearance
Fine white to off-white powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
90.91
TPSA
36.26

LogP / Solubility

WLOGP
3.81
MLOGP
3.37
XLogP3
3.2
Consensus LogP
3.46
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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