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CAS 7476-66-6 METHYL A-CHLOROPHENYLACETATE molecular structure lightbox
CAS RN: 7476-66-6

METHYL A-CHLOROPHENYLACETATE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250223 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS7476-66-6
  • Purity/Analytical Methods: >99.0%
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7476-66-6 / methyl 2-chloro-2-phenylacetate

Standard CAS: 7476-66-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7476-66-6
Multi CAS
Yes
Molecular Formula
C9H9CLO2
Molecular Weight
184.620000
Exact Mass
184.029107
InChI
InChI=1S/C9H9ClO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKey
XOIOYHPJZJLTGK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.05
TPSA
26.3

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
2.4
Consensus LogP
2.14
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-2.33

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
2

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