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CAS 873012-43-2 2-(BROMOMETHYL)-2-[2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL]-4-METHYL-1,3-DIOXOLANE molecular structure lightbox
CAS RN: 873012-43-2

2-(BROMOMETHYL)-2-[2-CHLORO-4-(4-CHLOROPHENOXY)PHENYL]-4-METHYL-1,3-DIOXOLANE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260222 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS873012-43-2
  • Purity/Analytical Methods: >99.0%
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873012-43-2 / 2-(bromomethyl)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolane

Standard CAS: 873012-43-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
873012-43-2
Multi CAS
No
Molecular Formula
C17H15BRCL2O3
Molecular Weight
418.100000
Exact Mass
415.958160
InChI
InChI=1S/C17H15BrCl2O3/c1-11-9-21-17(10-18,23-11)15-7-6-14(8-16(15)20)22-13-4-2-12(19)3-5-13/h2-8,11H,9-10H2,1H3
InChIKey
KVGBJNABHMRXGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
94.95
TPSA
27.69

LogP / Solubility

WLOGP
5.77
MLOGP
5.1
XLogP3
5.1
Consensus LogP
5.32
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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