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CAS 86825-96-9 4-chlorothieno[2,3-d]pyriMidine-6-carboxylic acid molecular structure lightbox
CAS RN: 86825-96-9

4-chlorothieno[2,3-d]pyriMidine-6-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260128 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS86825-96-9
  • Purity/Analytical Methods: >99.0%
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86825-96-9 / 4-chlorothieno[2,3-d]pyrimidine-6-carboxylic acid

Standard CAS: 86825-96-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86825-96-9
Multi CAS
Yes
Molecular Formula
C7H3CLN2O2S
Molecular Weight
214.630000
Exact Mass
213.960376
InChI
InChI=1S/C7H3ClN2O2S/c8-5-3-1-4(7(11)12)13-6(3)10-2-9-5/h1-2H,(H,11,12)
InChIKey
ZWZIELMLHCTSQY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.38
TPSA
63.08

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
2.4
Consensus LogP
2.08
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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