CAS RN: 1186-98-7
DIMETHYL 2,3-DIBROMO-1,4-BUTANEDIOATE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250924 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1186-98-7
- Purity/Analytical Methods: >99.0%
1186-98-7 / dimethyl 2,3-dibromobutanedioate
Butanedioic acid, 2,3-dibromo-, 1,4-dimethyl ester | RefChem:1080271 | Dimethyl 2,3-dibromosuccinate
Basic Information
CAS
1186-98-7
Multi CAS
Yes
Molecular Formula
C6H8Br2O4
Molecular Weight
303.930000
Exact Mass
303.876880
SMILES
COC(=O)C(C(C(=O)OC)Br)Br
InChI
InChI=1S/C6H8Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3
InChIKey
XQBOXCHKENCESQ-UHFFFAOYSA-N
Synonyms
Butanedioic acid, 2,3-dibromo-, 1,4-dimethyl ester
RefChem:1080271
Dimethyl 2,3-dibromosuccinate
Dimethyl 2,3-Dibromo-1,4-butanedioate
dimethyl 2,3-dibromobutanedioate
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
49.46
TPSA
52.6
LogP / Solubility
WLOGP
0.86
MLOGP
0.77
XLogP3
1.7
Consensus LogP
1.11
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-3.96
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
2.5
