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CAS 1440961-11-4 Citalopram impurity 9/Citalopram EP Impurity C Oxalate Salt/3-Oxo Citalopram Oxalate Salt/Citalopram Related Compound C Oxalate Salt/3-(3-Dimethylaminopropyl)-3-(4-fluorophenyl)-6-cyano-1(3H)-isobenzofuranone oxalate molecular structure lightbox
CAS RN: 1440961-11-4

Citalopram impurity 9/Citalopram EP Impurity C Oxalate Salt/3-Oxo Citalopram Oxalate Salt/Citalopram Related Compound C Oxalate Salt/3-(3-Dimethylaminopropyl)-3-(4-fluorophenyl)-6-cyano-1(3H)-isobenzofuranone oxalate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260130 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1440961-11-4
  • Purity/Analytical Methods: >99.0%
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1440961-11-4 / 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile;oxalic acid

Standard CAS: 1440961-11-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1440961-11-4
Multi CAS
No
Molecular Formula
C22H21FN2O6
Molecular Weight
428.400000
Exact Mass
428.138365
SMILES
CN(C)CCCC1(C2=C(C=C(C=C2)C#N)C(=O)O1)C3=CC=C(C=C3)F.C(=O)(C(=O)O)O
InChI
InChI=1S/C20H19FN2O2.C2H2O4/c1-23(2)11-3-10-20(15-5-7-16(21)8-6-15)18-9-4-14(13-22)12-17(18)19(24)25-20;3-1(4)2(5)6/h4-9,12H,3,10-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
OOOSHXRAOKIVNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
106.81
TPSA
127.93

LogP / Solubility

WLOGP
2.61
MLOGP
2.32
XLogP3
2.61
Consensus LogP
2.51
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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