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CAS 849052-25-1 4-((4′-CHLORO-3′-METHYLPHENOXY)METHYL)P& molecular structure lightbox
CAS RN: 849052-25-1

4-((4′-CHLORO-3′-METHYLPHENOXY)METHYL)P&

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251223 250mg / 1g / 5g Out of stock 3-5 business days Inquiry
  • Product code: starshine_CAS849052-25-1
  • Purity/Analytical Methods: >99.0%
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849052-25-1 / [4-[(4-chloro-3-methylphenoxy)methyl]phenyl]boronic acid

Standard CAS: 849052-25-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
849052-25-1
Multi CAS
No
Molecular Formula
C14H14BCLO3
Molecular Weight
276.520000
Exact Mass
276.072452
InChI
InChI=1S/C14H14BClO3/c1-10-8-13(6-7-14(10)16)19-9-11-2-4-12(5-3-11)15(17)18/h2-8,17-18H,9H2,1H3
InChIKey
OUKUADBAEFEIGP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
76.79
TPSA
49.69

LogP / Solubility

WLOGP
1.91
MLOGP
1.69
XLogP3
1.91
Consensus LogP
1.84
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

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

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