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CAS 67097-50-1 Benzeneacetic acid, 4-(ethoxycarbonyl) molecular structure lightbox
CAS RN: 67097-50-1

Benzeneacetic acid, 4-(ethoxycarbonyl)

  • Product code: SSC-176742
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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 67097-50-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

67097-50-1 / 2-(4-ethoxycarbonylphenyl)acetic acid

Standard CAS: 67097-50-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
67097-50-1
Multi CAS
No
Molecular Formula
C11H12O4
Molecular Weight
208.210000
Exact Mass
208.073559
InChI
InChI=1S/C11H12O4/c1-2-15-11(14)9-5-3-8(4-6-9)7-10(12)13/h3-6H,2,7H2,1H3,(H,12,13)
InChIKey
FWDNFSHDHQPHIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.74
TPSA
63.6

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1.6
Consensus LogP
1.47
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.93

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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