CAS RN: 1261999-53-4
7-BroMo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
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.20250220 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1261999-53-4
- Purity/Analytical Methods: >99.0%
1261999-53-4 / 7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
Basic Information
CAS
1261999-53-4
Multi CAS
No
Molecular Formula
C10H11BrO2
Molecular Weight
243.100000
Exact Mass
241.994240
SMILES
C1CC(C2=C(C=CC(=C2)Br)OC1)O
InChI
InChI=1S/C10H11BrO2/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6,9,12H,1-2,5H2
InChIKey
QGEPJFQBBYSBQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.83
TPSA
29.46
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
2.2
Consensus LogP
2.4
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 1262036-49-6 N-[3-[(4aS,7aS)-2-Amino-5,7-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(4aH)-yl]-4-fluorophenyl]-5-fluoro-2-pyridinecarboxamide hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1262036-49-6.gif)
