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CAS 5229-40-3 5-(CHLOROMETHYL)-2-PHENYLPYRIDINE molecular structure lightbox
CAS RN: 5229-40-3

5-(CHLOROMETHYL)-2-PHENYLPYRIDINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251117 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS5229-40-3
  • Purity/Analytical Methods: >99.0%
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5229-40-3 / 5-(chloromethyl)-2-phenylpyridine

Standard CAS: 5229-40-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5229-40-3
Multi CAS
No
Molecular Formula
C12H10CLN
Molecular Weight
203.670000
Exact Mass
203.050177
InChI
InChI=1S/C12H10ClN/c13-8-10-6-7-12(14-9-10)11-4-2-1-3-5-11/h1-7,9H,8H2
InChIKey
GKDIPQQWMXERFU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
59.23
TPSA
12.89

LogP / Solubility

WLOGP
3.49
MLOGP
3.07
XLogP3
2.9
Consensus LogP
3.15
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly 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)
-1.49

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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