![CAS 651780-41-5 Benzene, 4-broMo-1-[(Methylsulfonyl)Methyl]-2-nitro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/651780-41-5.gif)
CAS RN: 651780-41-5
Benzene, 4-broMo-1-[(Methylsulfonyl)Methyl]-2-nitro-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250609 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS651780-41-5
- Purity/Analytical Methods: >99.0%
651780-41-5 / 4-bromo-1-(methylsulfonylmethyl)-2-nitrobenzene
Basic Information
CAS
651780-41-5
Multi CAS
No
Molecular Formula
BC8H8O4RnS
Molecular Weight
294.120000
Exact Mass
292.935740
InChI
InChI=1S/C8H8BrNO4S/c1-15(13,14)5-6-2-3-7(9)4-8(6)10(11)12/h2-4H,5H2,1H3
InChIKey
MQXYYBSWZBAOEQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
59.34
TPSA
77.28
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
1.6
Consensus LogP
1.73
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-3.16
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
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