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CAS 4949-45-5 BENZYL 3-OXOPENTANOATE molecular structure lightbox
CAS RN: 4949-45-5

BENZYL 3-OXOPENTANOATE

  • Product code: SSC-155723
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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: 10g, 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 4949-45-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g >95% 2 In Stock Shenzhen Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g >95% 1 In Stock Shanghai Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry

4949-45-5 / benzyl 3-oxopentanoate

Standard CAS: 4949-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4949-45-5
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
InChI
InChI=1S/C12H14O3/c1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey
ZRIZDTNKLLTMDO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
56.15
TPSA
43.37

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
1.9
Consensus LogP
1.95
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-2.49

Drug-likeness / Medicinal Chemistry

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

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