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CAS 1511318-54-9 3-Bromo-4-propoxyphenylacetic Acid molecular structure lightbox
CAS RN: 1511318-54-9

3-Bromo-4-propoxyphenylacetic Acid

  • Product code: SSC-061018
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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 1511318-54-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1511318-54-9 / 2-(3-bromo-4-propoxyphenyl)acetic acid

Standard CAS: 1511318-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1511318-54-9
Multi CAS
No
Molecular Formula
C11H13BrO3
Molecular Weight
273.120000
Exact Mass
272.004810
SMILES
CCCOC1=C(C=C(C=C1)CC(=O)O)Br
InChI
InChI=1S/C11H13BrO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)
InChIKey
HCCSHUSRDLBALT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.27
TPSA
46.53

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
2.9
Consensus LogP
2.77
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
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)
-2.35

Drug-likeness / Medicinal Chemistry

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

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