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CAS 175897-65-1 Benzenepropanoic acid, 4-ethoxy-alpha-hydroxy- (9CI) molecular structure lightbox
CAS RN: 175897-65-1

Benzenepropanoic acid, 4-ethoxy-alpha-hydroxy- (9CI)

  • Product code: SSC-077122
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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 175897-65-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

175897-65-1 / 3-(4-ethoxyphenyl)-2-hydroxypropanoic acid

Standard CAS: 175897-65-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175897-65-1
Multi CAS
No
Molecular Formula
C11H14O4
Molecular Weight
210.230000
Exact Mass
210.089209
SMILES
CCOC1=CC=C(C=C1)CC(C(=O)O)O
InChI
InChI=1S/C11H14O4/c1-2-15-9-5-3-8(4-6-9)7-10(12)11(13)14/h3-6,10,12H,2,7H2,1H3,(H,13,14)
InChIKey
DJIPWAVUSXDBDG-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
3
H-bond donors
2
Molar refractivity
54.96
TPSA
66.76

LogP / Solubility

WLOGP
1.07
MLOGP
0.95
XLogP3
1.5
Consensus LogP
1.17
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately 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)
-3.24

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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