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CAS 33691-09-7 Benzeneacetic acid, 4-chloro-.alpha.-forMyl-, ethyl ester molecular structure lightbox
CAS RN: 33691-09-7

Benzeneacetic acid, 4-chloro-.alpha.-forMyl-, ethyl ester

  • Product code: SSC-139843
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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 33691-09-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

33691-09-7 / ethyl 2-(4-chlorophenyl)-3-oxopropanoate

Standard CAS: 33691-09-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
33691-09-7
Multi CAS
No
Molecular Formula
C11H11CLO3
Molecular Weight
226.650000
Exact Mass
226.039672
InChI
InChI=1S/C11H11ClO3/c1-2-15-11(14)10(7-13)8-3-5-9(12)6-4-8/h3-7,10H,2H2,1H3
InChIKey
XAAPLYUHKZIFDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
56.89
TPSA
43.37

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
2.4
Consensus LogP
2.17
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.43
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)
-2.55

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
2

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