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CAS 935758-15-9 3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-8-CARBALDEHYDE molecular structure lightbox
CAS RN: 935758-15-9

3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-8-CARBALDEHYDE

  • Product code: SSC-207871
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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 935758-15-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

935758-15-9 / 3-oxo-4H-1,4-benzoxazine-8-carbaldehyde

Standard CAS: 935758-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
935758-15-9
Multi CAS
No
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
InChI
InChI=1S/C9H7NO3/c11-4-6-2-1-3-7-9(6)13-5-8(12)10-7/h1-4H,5H2,(H,10,12)
InChIKey
MYWCPPXIQWAZKO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.95
TPSA
55.4

LogP / Solubility

WLOGP
0.83
MLOGP
0.73
XLogP3
0.3
Consensus LogP
0.62
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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