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CAS 1501-04-8 METHYL 4-BENZOYLBUTYRATE molecular structure lightbox
CAS RN: 1501-04-8

METHYL 4-BENZOYLBUTYRATE

  • Product code: SSC-060064
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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: 1g, 0.25g, 0.1g, 5g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • 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 1501-04-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
0.1g >97% 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Beijing Inquiry

1501-04-8 / methyl 5-oxo-5-phenylpentanoate

Standard CAS: 1501-04-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1501-04-8
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
SMILES
COC(=O)CCCC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H14O3/c1-15-12(14)9-5-8-11(13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKey
GRIWFUFDJOESIC-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
56.64
TPSA
43.37

LogP / Solubility

WLOGP
2.21
MLOGP
1.95
XLogP3
1.7
Consensus LogP
1.95
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.44
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)
-2.41

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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