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CAS 22727-18-0 4-Chloro-2-ethylsulfanyl-6-methyl-pyrimidine molecular structure lightbox
CAS RN: 22727-18-0

4-Chloro-2-ethylsulfanyl-6-methyl-pyrimidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250204 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS22727-18-0
  • Purity/Analytical Methods: >99.0%
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22727-18-0 / 4-chloro-2-ethylsulfanyl-6-methylpyrimidine

Standard CAS: 22727-18-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22727-18-0
Multi CAS
No
Molecular Formula
C7H9ClN2S
Molecular Weight
188.680000
Exact Mass
188.017497
SMILES
CCSC1=NC(=CC(=N1)Cl)C
InChI
InChI=1S/C7H9ClN2S/c1-3-11-7-9-5(2)4-6(8)10-7/h4H,3H2,1-2H3
InChIKey
MBCOOEDCZBVFEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.18
TPSA
25.78

LogP / Solubility

WLOGP
2.55
MLOGP
2.24
XLogP3
2.8
Consensus LogP
2.53
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly 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)
-2.06

Drug-likeness / Medicinal Chemistry

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

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