![CAS 2131191-71-2 Methyl 5-bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2131191-71-2.png)
CAS RN: 2131191-71-2
Methyl 5-bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxylate
- Product code: SSC-101761
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: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2131191-71-2 / methyl 5-bromo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
Basic Information
CAS
2131191-71-2
Multi CAS
No
Molecular Formula
C10H10BrNO3
Molecular Weight
272.090000
Exact Mass
270.984410
SMILES
COC(=O)C1=CC2=C(C(=C1)Br)NCCO2
InChI
InChI=1S/C10H10BrNO3/c1-14-10(13)6-4-7(11)9-8(5-6)15-3-2-12-9/h4-5,12H,2-3H2,1H3
InChIKey
OVEBATCVBDTIHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.47
TPSA
47.56
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
2.2
Consensus LogP
2.01
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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