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CAS 128982-46-7 methyl 4-[(2,6-dichlorophenoxy)methyl]benzoate molecular structure lightbox
CAS RN: 128982-46-7

methyl 4-[(2,6-dichlorophenoxy)methyl]benzoate

  • Product code: SSC-036174
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 128982-46-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

128982-46-7 / methyl 4-[(2,6-dichlorophenoxy)methyl]benzoate

Standard CAS: 128982-46-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128982-46-7
Multi CAS
No
Molecular Formula
C15H12Cl2O3
Molecular Weight
311.200000
Exact Mass
310.016350
SMILES
COC(=O)C1=CC=C(C=C1)COC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C15H12Cl2O3/c1-19-15(18)11-7-5-10(6-8-11)9-20-14-12(16)3-2-4-13(14)17/h2-8H,9H2,1H3
InChIKey
NYFTZZVGLUCYAZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
78.58
TPSA
35.53

LogP / Solubility

WLOGP
4.36
MLOGP
3.85
XLogP3
4.5
Consensus LogP
4.24
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52

Drug-likeness / Medicinal Chemistry

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

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