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CAS 720674-01-1 6,7-DIMETHOXY-4-ETHYLCOUMARIN molecular structure lightbox
CAS RN: 720674-01-1

6,7-DIMETHOXY-4-ETHYLCOUMARIN

  • Product code: SSC-181595
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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 720674-01-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

720674-01-1 / 4-ethyl-6,7-dimethoxychromen-2-one

Standard CAS: 720674-01-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
720674-01-1
Multi CAS
No
Molecular Formula
C13H14O4
Molecular Weight
234.250000
Exact Mass
234.089209
InChI
InChI=1S/C13H14O4/c1-4-8-5-13(14)17-10-7-12(16-3)11(15-2)6-9(8)10/h5-7H,4H2,1-3H3
InChIKey
KCNPGHAGVLUKKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
64.97
TPSA
48.67

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.2
Consensus LogP
2.22
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

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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