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CAS 205985-98-4 METHYL 2-CHLOROBENZOYLACETATE, 97 molecular structure lightbox
CAS RN: 205985-98-4

METHYL 2-CHLOROBENZOYLACETATE, 97

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250526 1g / 5g / 25g Confirm by inquiry Shandong 8-10 business days Inquiry
  • Product code: SSC-097002
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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, 5g
  • 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 205985-98-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

205985-98-4 / methyl 3-(2-chlorophenyl)-3-oxopropanoate

Standard CAS: 205985-98-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205985-98-4
Multi CAS
No
Molecular Formula
C10H9ClO3
Molecular Weight
212.630000
Exact Mass
212.024022
SMILES
COC(=O)CC(=O)C1=CC=CC=C1Cl
InChI
InChI=1S/C10H9ClO3/c1-14-10(13)6-9(12)7-4-2-3-5-8(7)11/h2-5H,6H2,1H3
InChIKey
DMVAIJCMWPNOKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.42
TPSA
43.37

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2.1
Consensus LogP
2.01
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-2.54

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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