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CAS 29936-64-9 2,2,6-trimethyl-2H-1,4-benzoxazin-3(4H)-one molecular structure lightbox
CAS RN: 29936-64-9

2,2,6-trimethyl-2H-1,4-benzoxazin-3(4H)-one

  • Product code: SSC-133315
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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: 5g
  • 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 29936-64-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

29936-64-9 / 2,2,6-trimethyl-4H-1,4-benzoxazin-3-one

Standard CAS: 29936-64-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29936-64-9
Multi CAS
No
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
InChI
InChI=1S/C11H13NO2/c1-7-4-5-9-8(6-7)12-10(13)11(2,3)14-9/h4-6H,1-3H3,(H,12,13)
InChIKey
ZFVLXVXZFNWHAK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.52
TPSA
38.33

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
1.8
Consensus LogP
1.92
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.39

Drug-likeness / Medicinal Chemistry

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

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