CAS RN: 177970-27-3
8-bromo-6-methyl-1H-3,1-benzoxazine-2,4-dione
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260219 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS177970-27-3
- Purity/Analytical Methods: >99.0%
177970-27-3 / 8-bromo-6-methyl-1H-3,1-benzoxazine-2,4-dione
Basic Information
CAS
177970-27-3
Multi CAS
No
Molecular Formula
C9H6BrNO3
Molecular Weight
256.050000
Exact Mass
254.953110
SMILES
CC1=CC2=C(C(=C1)Br)NC(=O)OC2=O
InChI
InChI=1S/C9H6BrNO3/c1-4-2-5-7(6(10)3-4)11-9(13)14-8(5)12/h2-3H,1H3,(H,11,13)
InChIKey
XDPLOGJWYJBJGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.54
TPSA
63.07
LogP / Solubility
WLOGP
1.55
MLOGP
1.37
XLogP3
2.1
Consensus LogP
1.67
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
Customers Also Viewed
-
-
-
-
-
-
OLEYL TRIFLUOROMETHYL KETONE
- CAS RN: 177987-23-4
- Product Code: starshine_CAS177987-23-4
- Purity/Analytical method: >99.0%
