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CAS 859209-15-7 5-Benzyl-2-chloropyrimidine molecular structure lightbox
CAS RN: 859209-15-7

5-Benzyl-2-chloropyrimidine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260214 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINB930000
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859209-15-7 / 5-benzyl-2-chloropyrimidine

Standard CAS: 859209-15-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
859209-15-7
Multi CAS
No
Molecular Formula
C11H9CLN2
Molecular Weight
204.650000
Exact Mass
204.045426
InChI
InChI=1S/C11H9ClN2/c12-11-13-7-10(8-14-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKey
LWKOTZUAHATCNT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.29
TPSA
25.78

LogP / Solubility

WLOGP
2.72
MLOGP
2.39
XLogP3
3.1
Consensus LogP
2.74
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.04

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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