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CAS 169280-21-1 4-(4-Chloro-1-oxobutyl)-α,α-dimethylbenzeneacetic acid molecular structure lightbox
CAS RN: 169280-21-1

4-(4-Chloro-1-oxobutyl)-α,α-dimethylbenzeneacetic acid

  • Product code: SSC-073900
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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 169280-21-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

169280-21-1 / 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid

Standard CAS: 169280-21-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169280-21-1
Multi CAS
No
Molecular Formula
C14H17ClO3
Molecular Weight
268.730000
Exact Mass
268.086622
SMILES
CC(C)(C1=CC=C(C=C1)C(=O)CCCCl)C(=O)O
InChI
InChI=1S/C14H17ClO3/c1-14(2,13(17)18)11-7-5-10(6-8-11)12(16)4-3-9-15/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKey
VBTJEFSCACXENO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.39
TPSA
54.37

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
2.9
Consensus LogP
3.01
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly 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)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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