[email protected]
CAS 1257738-14-9 3-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile molecular structure lightbox
CAS RN: 1257738-14-9

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

  • Product code: SSC-031070
GET A QUOTE
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
Request Bulk Quote

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 1257738-14-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

1257738-14-9 / 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile

Standard CAS: 1257738-14-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1257738-14-9
Multi CAS
No
Molecular Formula
C12H11BN2O4
Molecular Weight
258.040000
Exact Mass
258.081187
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)C#N
InChI
InChI=1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-4-2-3-9(5-10)6-14/h2-5H,7-8H2,1H3
InChIKey
RMNLMKOJDVKOHO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
66.23
TPSA
79.63

LogP / Solubility

WLOGP
-0.71
MLOGP
-0.62
XLogP3
-0.71
Consensus LogP
-0.68
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.8

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

Customers Also Viewed

Get In Touch

Contact Us