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CAS 137234-90-3 2-Chloro-5-fluoro-6-ethylpyriMidine molecular structure lightbox
CAS RN: 137234-90-3

2-Chloro-5-fluoro-6-ethylpyriMidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251208 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS137234-90-3
  • Purity/Analytical Methods: >99.0%
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137234-90-3 / 2-chloro-4-ethyl-5-fluoropyrimidine

Standard CAS: 137234-90-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137234-90-3
Multi CAS
No
Molecular Formula
C6H6ClFN2
Molecular Weight
160.580000
Exact Mass
160.020354
SMILES
CCC1=NC(=NC=C1F)Cl
InChI
InChI=1S/C6H6ClFN2/c1-2-5-4(8)3-9-6(7)10-5/h3H,2H2,1H3
InChIKey
ZMICJGGJZGEWMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
36.38
TPSA
25.78

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
2.1
Consensus LogP
1.85
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.4

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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