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CAS 1257642-72-0 3-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde molecular structure lightbox
CAS RN: 1257642-72-0

3-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde

  • Product code: SSC-031056
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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: ≥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 1257642-72-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

1257642-72-0 / 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde

Standard CAS: 1257642-72-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1257642-72-0
Multi CAS
No
Molecular Formula
C12H12BNO5
Molecular Weight
261.040000
Exact Mass
261.080853
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)C=O
InChI
InChI=1S/C12H12BNO5/c1-14-6-11(16)18-13(19-12(17)7-14)10-4-2-3-9(5-10)8-15/h2-5,8H,6-7H2,1H3
InChIKey
XEUKQFIKPZSUTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
66.9
TPSA
72.91

LogP / Solubility

WLOGP
-0.77
MLOGP
-0.67
XLogP3
-0.77
Consensus LogP
-0.74
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.95
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.86

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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