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CAS 70190-72-6 2,4-Dichlorobenzoic acid chloromethyl ester molecular structure lightbox
CAS RN: 70190-72-6

2,4-Dichlorobenzoic acid chloromethyl ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250521 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS70190-72-6
  • Purity/Analytical Methods: >99.0%
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70190-72-6 / chloromethyl 2,4-dichlorobenzoate

Standard CAS: 70190-72-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
70190-72-6
Multi CAS
No
Molecular Formula
C8H5CL3O2
Molecular Weight
239.500000
Exact Mass
237.935512
InChI
InChI=1S/C8H5Cl3O2/c9-4-13-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
InChIKey
DOIDCVLQRFSVNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.6
TPSA
26.3

LogP / Solubility

WLOGP
3.35
MLOGP
2.95
XLogP3
4.1
Consensus LogP
3.47
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly 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)
-1.8

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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