![CAS 1334499-94-3 6-Bromo-2,4-dihydrospiro[1,5-benzodioxepine-3,1′-cyclopropane] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1334499-94-3.gif)
CAS RN: 1334499-94-3
6-Bromo-2,4-dihydrospiro[1,5-benzodioxepine-3,1′-cyclopropane]
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.20260119 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1334499-94-3
- Purity/Analytical Methods: >99.0%
1334499-94-3 / 6-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]
Basic Information
CAS
1334499-94-3
Multi CAS
No
Molecular Formula
C11H11BrO2
Molecular Weight
255.110000
Exact Mass
253.994240
SMILES
C1CC12COC3=C(C(=CC=C3)Br)OC2
InChI
InChI=1S/C11H11BrO2/c12-8-2-1-3-9-10(8)14-7-11(4-5-11)6-13-9/h1-3H,4-7H2
InChIKey
ARFCYTDJLCCBPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
H-bond acceptors
2
Molar refractivity
56.8
TPSA
18.46
LogP / Solubility
WLOGP
3
MLOGP
2.65
XLogP3
2.9
Consensus LogP
2.85
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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