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CAS 28447-20-3 3-VINYLBENZOIC ACID molecular structure lightbox
CAS RN: 28447-20-3

3-VINYLBENZOIC ACID

  • Product code: SSC-129694
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g
  • Available purity: >98%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 28447-20-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >98% 1 In Stock Shanghai Inquiry
1g >98% 1 In Stock Beijing Inquiry
5g >98% 1 In Stock Hong Kong Inquiry

28447-20-3 / 3-ethenylbenzoic acid

Standard CAS: 28447-20-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28447-20-3
Multi CAS
No
Molecular Formula
C9H8O2
Molecular Weight
148.160000
Exact Mass
148.052429
SMILES
C=CC1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C9H8O2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2,(H,10,11)
InChIKey
VWXZFDWVWMQRQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.49
TPSA
37.3

LogP / Solubility

WLOGP
2.03
MLOGP
1.78
XLogP3
2.8
Consensus LogP
2.2
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.18

Drug-likeness / Medicinal Chemistry

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

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