CAS RN: 22964-00-7
Benzo(b)thiophene-3-ethylamine, 5-bromo-, hydrochloride
Product Availability
Choose a grade to view its available package options.
5 package records0 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250408 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS22964-00-7
- Purity/Analytical Methods: >99.0%
22964-00-7 / 2-(5-bromo-1-benzothiophen-3-yl)ethanamine;hydrochloride
Basic Information
CAS
22964-00-7
Multi CAS
No
Molecular Formula
C10H11BrClNS
Molecular Weight
292.620000
Exact Mass
290.948410
SMILES
C1=CC2=C(C=C1Br)C(=CS2)CCN.Cl
InChI
InChI=1S/C10H10BrNS.ClH/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10;/h1-2,5-6H,3-4,12H2;1H
InChIKey
OEAWWTFUTOCGLS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.53
TPSA
26.02
LogP / Solubility
WLOGP
3.59
MLOGP
3.17
XLogP3
3.59
Consensus LogP
3.45
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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