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CAS 5333-40-4 (2-Isopropyl-5-methylphenoxy)acetic Acid molecular structure lightbox
CAS RN: 5333-40-4

(2-Isopropyl-5-methylphenoxy)acetic Acid

  • Product code: SSC-160614
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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: >97%
  • 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 5333-40-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry

5333-40-4 / 2-(5-methyl-2-propan-2-ylphenoxy)acetic acid

Standard CAS: 5333-40-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5333-40-4
Multi CAS
Yes
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
InChI
InChI=1S/C12H16O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKey
MURZAHIYMVFXCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.4
TPSA
46.53

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
3.2
Consensus LogP
2.68
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.16

Drug-likeness / Medicinal Chemistry

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

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