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CAS 35249-73-1 Acetic acid, chlorooxo-, phenylMethyl ester molecular structure lightbox
CAS RN: 35249-73-1

Acetic acid, chlorooxo-, phenylMethyl ester

  • Product code: SSC-142164
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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 35249-73-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

35249-73-1 / benzyl 2-chloro-2-oxoacetate

Standard CAS: 35249-73-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
35249-73-1
Multi CAS
No
Molecular Formula
C9H7CLO3
Molecular Weight
198.600000
Exact Mass
198.008372
InChI
InChI=1S/C9H7ClO3/c10-8(11)9(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
YOZSRQSUXWJLEU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.1
TPSA
43.37

LogP / Solubility

WLOGP
1.5
MLOGP
1.32
XLogP3
2.6
Consensus LogP
1.81
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.87

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
1.5

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