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CAS 1313758-93-8 6-Methyl-2-(4-methylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione molecular structure lightbox
CAS RN: 1313758-93-8

6-Methyl-2-(4-methylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250115 1g In stock Shanghai Inquiry
Batchno.20250814 1g / 5g / 25g Out of stock 8-10 business days Inquiry
Batchno.20251211 25g In stock Shenzhen Inquiry
Batchno.20250423 5g In stock Shanghai Inquiry
  • Product code: SSC-038204
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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 1313758-93-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1313758-93-8 / 6-methyl-2-(4-methylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione

Standard CAS: 1313758-93-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1313758-93-8
Multi CAS
No
Molecular Formula
C12H14BNO4
Molecular Weight
247.060000
Exact Mass
247.101588
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=C(C=C2)C
InChI
InChI=1S/C12H14BNO4/c1-9-3-5-10(6-4-9)13-17-11(15)7-14(2)8-12(16)18-13/h3-6H,7-8H2,1-2H3
InChIKey
XXJWDGQXUAQEKD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
66.25
TPSA
55.84

LogP / Solubility

WLOGP
-0.28
MLOGP
-0.24
XLogP3
-0.28
Consensus LogP
-0.27
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
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)
-4.42

Drug-likeness / Medicinal Chemistry

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

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