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CAS 76075-79-1 2-(4-chlorophenoxy)-3-methylbutanoic acid molecular structure lightbox
CAS RN: 76075-79-1

2-(4-chlorophenoxy)-3-methylbutanoic acid

  • Product code: SSC-185522
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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: 0.25g
  • 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 76075-79-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

76075-79-1 / 2-(4-chlorophenoxy)-3-methylbutanoic acid

Standard CAS: 76075-79-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
76075-79-1
Multi CAS
No
Molecular Formula
C11H13CLO3
Molecular Weight
228.670000
Exact Mass
228.055322
InChI
InChI=1S/C11H13ClO3/c1-7(2)10(11(13)14)15-9-5-3-8(12)4-6-9/h3-7,10H,1-2H3,(H,13,14)
InChIKey
YIDWVTSSFOIVPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.34
TPSA
46.53

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
3.3
Consensus LogP
2.87
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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