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CAS 380643-54-9 2-[2-(4-ethoxyphenyl)vinyl]-4H-1,3-benzoxazin-4-one molecular structure lightbox
CAS RN: 380643-54-9

2-[2-(4-ethoxyphenyl)vinyl]-4H-1,3-benzoxazin-4-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251209 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS380643-54-9
  • Purity/Analytical Methods: >99.0%
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380643-54-9 / 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-benzoxazin-4-one

Standard CAS: 380643-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
380643-54-9
Multi CAS
No
Molecular Formula
C18H15NO3
Molecular Weight
293.300000
Exact Mass
293.105193
InChI
InChI=1S/C18H15NO3/c1-2-21-14-10-7-13(8-11-14)9-12-17-19-18(20)15-5-3-4-6-16(15)22-17/h3-12H,2H2,1H3/b12-9+
InChIKey
CCLAOBVTVUUPGH-FMIVXFBMSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
86.82
TPSA
52.33

LogP / Solubility

WLOGP
3.76
MLOGP
3.32
XLogP3
3.3
Consensus LogP
3.46
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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