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CAS 164531-75-3 Methyl 4-Oxo-4,5,6,7-Tetrahydrobenzofuran-5-Carboxylate molecular structure lightbox
CAS RN: 164531-75-3

Methyl 4-Oxo-4,5,6,7-Tetrahydrobenzofuran-5-Carboxylate

  • Product code: SSC-071937
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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: 1g
  • 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 164531-75-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

164531-75-3 / methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate

Standard CAS: 164531-75-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
164531-75-3
Multi CAS
No
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
SMILES
COC(=O)C1CCC2=C(C1=O)C=CO2
InChI
InChI=1S/C10H10O4/c1-13-10(12)7-2-3-8-6(9(7)11)4-5-14-8/h4-5,7H,2-3H2,1H3
InChIKey
DEIFTKOOBRKBBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
46.87
TPSA
56.51

LogP / Solubility

WLOGP
1.2
MLOGP
1.05
XLogP3
1.2
Consensus LogP
1.15
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
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)
-3.05

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

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