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CAS 2242502-19-6 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrobenzo[d][1,3,2]diazaborinin-4(1H)-one molecular structure lightbox
CAS RN: 2242502-19-6

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydrobenzo[d][1,3,2]diazaborinin-4(1H)-one

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250922 1g Out of stock 15 business days Inquiry
  • Product code: SSC-109337
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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 2242502-19-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2242502-19-6 / 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-1,3,2-benzodiazaborinin-4-one

Standard CAS: 2242502-19-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2242502-19-6
Multi CAS
No
Molecular Formula
C13H18B2N2O3
Molecular Weight
271.900000
Exact Mass
272.150353
SMILES
B1(NC2=CC=CC=C2C(=O)N1)B3OC(C(O3)(C)C)(C)C
InChI
InChI=1S/C13H18B2N2O3/c1-12(2)13(3,4)20-15(19-12)14-16-10-8-6-5-7-9(10)11(18)17-14/h5-8,16H,1-4H3,(H,17,18)
InChIKey
MKWPSDCZIIYJQA-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
4
H-bond donors
2
Molar refractivity
79.37
TPSA
59.59

LogP / Solubility

WLOGP
1.5
MLOGP
1.33
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

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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