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CAS 19438-64-3 6-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione molecular structure lightbox
CAS RN: 19438-64-3

6-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

  • Product code: SSC-091749
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 19438-64-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shenzhen Inquiry

19438-64-3 / 6-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

Standard CAS: 19438-64-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19438-64-3
Multi CAS
No
Molecular Formula
C9H10O3
Molecular Weight
166.170000
Exact Mass
166.062994
SMILES
CC1=CC2C(CC1)C(=O)OC2=O
InChI
InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h4,6-7H,2-3H2,1H3
InChIKey
MWSKJDNQKGCKPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.56
H-bond acceptors
3
Molar refractivity
41.07
TPSA
43.37

LogP / Solubility

WLOGP
1.04
MLOGP
0.91
XLogP3
0.7
Consensus LogP
0.88
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
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)
-2.99

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
2.5

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