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CAS 52769-11-6 octahydro-2H-benzo[b][1,4]oxazine molecular structure lightbox
CAS RN: 52769-11-6

octahydro-2H-benzo[b][1,4]oxazine

  • Product code: SSC-159892
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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 52769-11-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

52769-11-6 / 3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

Standard CAS: 52769-11-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52769-11-6
Multi CAS
Yes
Molecular Formula
C8H15NO
Molecular Weight
141.210000
Exact Mass
141.115364
InChI
InChI=1S/C8H15NO/c1-2-4-8-7(3-1)9-5-6-10-8/h7-9H,1-6H2
InChIKey
AGYZKRGPZJEWPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40
TPSA
21.26

LogP / Solubility

WLOGP
0.92
MLOGP
0.8
XLogP3
0.8
Consensus LogP
0.84
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.34
Class (SILICOS-IT)
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)
-2.93

Drug-likeness / Medicinal Chemistry

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

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