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CAS 23866-12-8 2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-propionitrile molecular structure lightbox
CAS RN: 23866-12-8

2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-propionitrile

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260222 1g In stock Inquiry
Batchno.20260302 250mg In stock Inquiry
Batchno.20260323 25g In stock Inquiry
Batchno.20251108 5g In stock Inquiry
  • Product code: SSC-116527
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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: ≥98%
  • 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 23866-12-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry

23866-12-8 / 3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile

Standard CAS: 23866-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23866-12-8
Multi CAS
No
Molecular Formula
C11H10N2O2
Molecular Weight
202.210000
Exact Mass
202.074228
SMILES
C1C(=O)N(C2=CC=CC=C2O1)CCC#N
InChI
InChI=1S/C11H10N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,7-8H2
InChIKey
CJQMJEYOWARPGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.52
TPSA
53.33

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
0.7
Consensus LogP
1.07
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately 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)
-3.01

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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