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CAS 29644-99-3 2-(4-methoxyphenyl)butanoic acid molecular structure lightbox
CAS RN: 29644-99-3

2-(4-methoxyphenyl)butanoic acid

  • Product code: SSC-132679
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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 29644-99-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

29644-99-3 / 2-(4-methoxyphenyl)butanoic acid

Standard CAS: 29644-99-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29644-99-3
Multi CAS
No
Molecular Formula
C11H14O3
Molecular Weight
194.230000
Exact Mass
194.094294
InChI
InChI=1S/C11H14O3/c1-3-10(11(12)13)8-4-6-9(14-2)7-5-8/h4-7,10H,3H2,1-2H3,(H,12,13)
InChIKey
SHXBXUJGKPPUOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.66
TPSA
46.53

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
2.3
Consensus LogP
2.19
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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)
-2.29

Drug-likeness / Medicinal Chemistry

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

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