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CAS 131515-42-9 Methyl 3-acetylbicyclo[1.1.1]pentane-1-carboxylate molecular structure lightbox
CAS RN: 131515-42-9

Methyl 3-acetylbicyclo[1.1.1]pentane-1-carboxylate

  • Product code: SSC-038652
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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
  • 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 131515-42-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry

131515-42-9 / methyl 3-acetylbicyclo[1.1.1]pentane-1-carboxylate

Standard CAS: 131515-42-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131515-42-9
Multi CAS
No
Molecular Formula
C9H12O3
Molecular Weight
168.190000
Exact Mass
168.078644
SMILES
CC(=O)C12CC(C1)(C2)C(=O)OC
InChI
InChI=1S/C9H12O3/c1-6(10)8-3-9(4-8,5-8)7(11)12-2/h3-5H2,1-2H3
InChIKey
ZFHWXHQNMAFOMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
41.41
TPSA
43.37

LogP / Solubility

WLOGP
0.92
MLOGP
0.8
Consensus LogP
0.57
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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