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CAS 2096340-12-2 (4-(tert-butoxycarbonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)boronic acid molecular structure lightbox
CAS RN: 2096340-12-2

(4-(tert-butoxycarbonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)boronic acid

  • Product code: SSC-099437
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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: 0.1g
  • 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 2096340-12-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

2096340-12-2 / [4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]boronic acid

Standard CAS: 2096340-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096340-12-2
Multi CAS
No
Molecular Formula
C13H18BNO5
Molecular Weight
279.100000
Exact Mass
279.127803
SMILES
B(C1=CC2=C(C=C1)OCCN2C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C13H18BNO5/c1-13(2,3)20-12(16)15-6-7-19-11-5-4-9(14(17)18)8-10(11)15/h4-5,8,17-18H,6-7H2,1-3H3
InChIKey
TWQCRBQJOUVYBQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
75.34
TPSA
79.23

LogP / Solubility

WLOGP
0.5
MLOGP
0.45
XLogP3
0.5
Consensus LogP
0.48
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.01
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)
-4.07

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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