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CAS 108608-01-1 2-STYRYL-4H-3,1-BENZOXAZIN-4-ONE molecular structure lightbox
CAS RN: 108608-01-1

2-STYRYL-4H-3,1-BENZOXAZIN-4-ONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250221 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS108608-01-1
  • Purity/Analytical Methods: >99.0%
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108608-01-1 / 2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one

2-Styryl-4-oxo-3,1-benzoxazine | RefChem:267031 | SCHEMBL11035479

Standard CAS: 108608-01-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108608-01-1
Multi CAS
Yes
Molecular Formula
C16H11NO2
Molecular Weight
249.260000
Exact Mass
249.078979
SMILES
C1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C16H11NO2/c18-16-13-8-4-5-9-14(13)17-15(19-16)11-10-12-6-2-1-3-7-12/h1-11H/b11-10+
InChIKey
KBAXULDFOCTUNQ-ZHACJKMWSA-N
Synonyms
2-Styryl-4-oxo-3,1-benzoxazine RefChem:267031 SCHEMBL11035479 2-styryl-3,1-benzoxazin-4-one DTXSID801036119

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
75.65
TPSA
43.1

LogP / Solubility

WLOGP
3.36
MLOGP
2.96
XLogP3
3.4
Consensus LogP
3.24
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly 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)
-1.86

Drug-likeness / Medicinal Chemistry

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

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