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CAS 519054-54-7 4-METHYL-7-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3,4-DIHYDRO-2H-1,4-BENZOXAZINE molecular structure lightbox
CAS RN: 519054-54-7

4-METHYL-7-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3,4-DIHYDRO-2H-1,4-BENZOXAZINE

  • Product code: SSC-158943
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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: ＞97%
  • 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 519054-54-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

519054-54-7 / 4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine

Standard CAS: 519054-54-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
519054-54-7
Multi CAS
Yes
Molecular Formula
BC15H22NO3
Molecular Weight
275.150000
Exact Mass
275.169274
InChI
InChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)11-6-7-12-13(10-11)18-9-8-17(12)5/h6-7,10H,8-9H2,1-5H3
InChIKey
QRAOZQGIUIDZQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
80.92
TPSA
30.93

LogP / Solubility

WLOGP
1.81
MLOGP
1.61
XLogP3
1.81
Consensus LogP
1.74
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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