[email protected]
CAS 116631-94-8 Dimethyl trans-2,3-Dibromobutenedioate molecular structure lightbox
CAS RN: 116631-94-8

Dimethyl trans-2,3-Dibromobutenedioate

  • Product code: SSC-016566
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 116631-94-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shanghai Inquiry

116631-94-8 / dimethyl (E)-2,3-dibromobut-2-enedioate

Dimethyl trans-2,3-Dibromobutenedioate | RefChem:588333 | 691-496-3

Standard CAS: 116631-94-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116631-94-8
Multi CAS
Yes
Molecular Formula
C6H6Br2O4
Molecular Weight
301.920000
Exact Mass
301.861230
SMILES
COC(=O)/C(=C(/C(=O)OC)\Br)/Br
InChI
InChI=1S/C6H6Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h1-2H3/b4-3+
InChIKey
XMUOGQHVYZDUCF-ONEGZZNKSA-N
Synonyms
Dimethyl trans-2,3-Dibromobutenedioate RefChem:588333 691-496-3 MFCD18976099 Dimethyl (E)-2,3-dibromobut-2-enedioate

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
48.91
TPSA
52.6

LogP / Solubility

WLOGP
1.33
MLOGP
1.19
XLogP3
2
Consensus LogP
1.51
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61

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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

Customers Also Viewed

Get In Touch

Contact Us