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CAS 23405-32-5 5-Carbomethoxyphthalide molecular structure lightbox
CAS RN: 23405-32-5

5-Carbomethoxyphthalide

  • Product code: SSC-113143
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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: 5g
  • 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 23405-32-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry

23405-32-5 / methyl 1-oxo-3H-2-benzofuran-5-carboxylate

Standard CAS: 23405-32-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23405-32-5
Multi CAS
No
Molecular Formula
C10H8O4
Molecular Weight
192.170000
Exact Mass
192.042259
SMILES
COC(=O)C1=CC2=C(C=C1)C(=O)OC2
InChI
InChI=1S/C10H8O4/c1-13-9(11)6-2-3-8-7(4-6)5-14-10(8)12/h2-4H,5H2,1H3
InChIKey
DEVJBGUKNZVBFW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
46.9
TPSA
52.6

LogP / Solubility

WLOGP
1.14
MLOGP
1.01
XLogP3
0.7
Consensus LogP
0.95
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-3.08

Drug-likeness / Medicinal Chemistry

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

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