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CAS 147006-04-0 4-chloro-2-(chloromethyl)thieno[2,3-d]pyrimidine molecular structure lightbox
CAS RN: 147006-04-0

4-chloro-2-(chloromethyl)thieno[2,3-d]pyrimidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260504 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS147006-04-0
  • Purity/Analytical Methods: >99.0%
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147006-04-0 / 4-chloro-2-(chloromethyl)thieno[2,3-d]pyrimidine

Standard CAS: 147006-04-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147006-04-0
Multi CAS
No
Molecular Formula
C7H4Cl2N2S
Molecular Weight
219.090000
Exact Mass
217.947225
SMILES
C1=CSC2=C1C(=NC(=N2)CCl)Cl
InChI
InChI=1S/C7H4Cl2N2S/c8-3-5-10-6(9)4-1-2-12-7(4)11-5/h1-2H,3H2
InChIKey
SEMYRGBWYGGIPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
51.98
TPSA
25.78

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
2.9
Consensus LogP
2.9
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly 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)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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