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CAS 187401-48-5 BENZOIC ACID, 4-(1-OXO-2-PROPEN-1-YL)-, METHYL ESTER molecular structure lightbox
CAS RN: 187401-48-5

BENZOIC ACID, 4-(1-OXO-2-PROPEN-1-YL)-, METHYL ESTER

  • Product code: SSC-087128
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • 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 187401-48-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g >95% 1 In Stock Shenzhen Inquiry
5g >95% 1 In Stock Shanghai Inquiry

187401-48-5 / methyl 4-prop-2-enoylbenzoate

Standard CAS: 187401-48-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187401-48-5
Multi CAS
No
Molecular Formula
C11H10O3
Molecular Weight
190.190000
Exact Mass
190.062994
SMILES
COC(=O)C1=CC=C(C=C1)C(=O)C=C
InChI
InChI=1S/C11H10O3/c1-3-10(12)8-4-6-9(7-5-8)11(13)14-2/h3-7H,1H2,2H3
InChIKey
WMVDNYRRLOHNFE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.31
TPSA
43.37

LogP / Solubility

WLOGP
1.84
MLOGP
1.62
XLogP3
2.5
Consensus LogP
1.99
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-2.57

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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