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CAS 20849-78-9 4-(2-CHLOROETHYL)BENZOIC ACID molecular structure lightbox
CAS RN: 20849-78-9

4-(2-CHLOROETHYL)BENZOIC ACID

  • Product code: SSC-098001
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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: 0.1g, 0.25g
  • 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 20849-78-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry

20849-78-9 / 4-(2-chloroethyl)benzoic acid

Standard CAS: 20849-78-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20849-78-9
Multi CAS
No
Molecular Formula
C9H9ClO2
Molecular Weight
184.620000
Exact Mass
184.029107
SMILES
C1=CC(=CC=C1CCCl)C(=O)O
InChI
InChI=1S/C9H9ClO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
OOAPBGPLZAFZSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.83
TPSA
37.3

LogP / Solubility

WLOGP
2.17
MLOGP
1.9
XLogP3
2.9
Consensus LogP
2.32
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.31

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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