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CAS 21259-42-7 2-Oxo-2H-1-benzopyran-3-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 21259-42-7

2-Oxo-2H-1-benzopyran-3-carboxylic acid methyl ester

  • Product code: SSC-101509
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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 21259-42-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

21259-42-7 / methyl 2-oxochromene-3-carboxylate

Standard CAS: 21259-42-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21259-42-7
Multi CAS
No
Molecular Formula
C11H8O4
Molecular Weight
204.180000
Exact Mass
204.042259
SMILES
COC(=O)C1=CC2=CC=CC=C2OC1=O
InChI
InChI=1S/C11H8O4/c1-14-10(12)8-6-7-4-2-3-5-9(7)15-11(8)13/h2-6H,1H3
InChIKey
JZAJARGAUOHFCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
53.82
TPSA
56.51

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
2
Consensus LogP
1.66
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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