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CAS 1396607-49-0 Clopidogrel IMpurity 2 (Clopidogrel IMiniuM IMpurity) molecular structure lightbox
CAS RN: 1396607-49-0

Clopidogrel IMpurity 2 (Clopidogrel IMiniuM IMpurity)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250314 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1396607-49-0
  • Purity/Analytical Methods: >99.0%
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1396607-49-0 / methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5-ium-5-yl)acetate bromide

Standard CAS: 1396607-49-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1396607-49-0
Multi CAS
No
Molecular Formula
C16H15BrClNO2S
Molecular Weight
400.700000
Exact Mass
398.969540
SMILES
COC(=O)[C@H](C1=CC=CC=C1Cl)[N+]2=CC3=C(CC2)SC=C3.[Br-]
InChI
InChI=1S/C16H15ClNO2S.BrH/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;/h2-5,7,9-10,15H,6,8H2,1H3;1H/q+1;/p-1/t15-;/m0./s1
InChIKey
KEWLMQVQNGJIKW-RSAXXLAASA-M

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
84.53
TPSA
29.31

LogP / Solubility

WLOGP
0.31
MLOGP
0.29
XLogP3
0.31
Consensus LogP
0.3
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.95

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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