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CAS 14770-88-8 (E)-3-(5-methylthiophen-2-yl)acrylic acid molecular structure lightbox
CAS RN: 14770-88-8

(E)-3-(5-methylthiophen-2-yl)acrylic acid

  • Product code: SSC-058252
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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: ＞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 14770-88-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

14770-88-8 / (E)-3-(5-methylthiophen-2-yl)prop-2-enoic acid

Standard CAS: 14770-88-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14770-88-8
Multi CAS
No
Molecular Formula
C8H8O2S
Molecular Weight
168.210000
Exact Mass
168.024501
SMILES
CC1=CC=C(S1)/C=C/C(=O)O
InChI
InChI=1S/C8H8O2S/c1-6-2-3-7(11-6)4-5-8(9)10/h2-5H,1H3,(H,9,10)/b5-4+
InChIKey
MHOAQQYXASUJOT-SNAWJCMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.73
TPSA
37.3

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
2
Consensus LogP
2.01
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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