[email protected]
CAS 1257649-57-2 2-(2-Bromophenyl)-6-methyl-1,3,6,2-dioxazaboracane-4,8-dione molecular structure lightbox
CAS RN: 1257649-57-2

2-(2-Bromophenyl)-6-methyl-1,3,6,2-dioxazaboracane-4,8-dione

  • Product code: SSC-031058
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: 5g
  • Available purity: ≥95%
  • 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 1257649-57-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1257649-57-2 / 2-(2-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Standard CAS: 1257649-57-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1257649-57-2
Multi CAS
No
Molecular Formula
C11H11BBrNO4
Molecular Weight
311.930000
Exact Mass
310.996450
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CC=C2Br
InChI
InChI=1S/C11H11BBrNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3
InChIKey
OKCCXZGVZLOVRX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
69.21
TPSA
55.84

LogP / Solubility

WLOGP
0.18
MLOGP
0.17
XLogP3
0.18
Consensus LogP
0.18
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.95
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)
-4.5

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