CAS RN: 2227272-85-5
1-(3-Bromo-5-isopropylphenyl)ethanamine hydrochloride
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.20260513 | 50mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2227272-85-5
- Purity/Analytical Methods: >99.0%
2227272-85-5 / 1-(3-bromo-5-propan-2-ylphenyl)ethanamine;hydrochloride
Basic Information
CAS
2227272-85-5
Multi CAS
No
Molecular Formula
C11H17BrClN
Molecular Weight
278.610000
Exact Mass
277.023290
SMILES
CC(C)C1=CC(=CC(=C1)Br)C(C)N.Cl
InChI
InChI=1S/C11H16BrN.ClH/c1-7(2)9-4-10(8(3)13)6-11(12)5-9;/h4-8H,13H2,1-3H3;1H
InChIKey
DTYOSBFAYHCWFB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.08
TPSA
26.02
LogP / Solubility
WLOGP
4.01
MLOGP
3.54
XLogP3
4.01
Consensus LogP
3.85
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.57
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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