CAS RN: 254427-26-4
b-AMino-3-broMobenzenepropanol
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.20260319 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS254427-26-4
- Purity/Analytical Methods: >99.0%
254427-26-4 / 2-amino-3-(3-bromophenyl)propan-1-ol
Basic Information
CAS
254427-26-4
Multi CAS
No
Molecular Formula
C9H12BrNO
Molecular Weight
230.100000
Exact Mass
229.010230
SMILES
C1=CC(=CC(=C1)Br)CC(CO)N
InChI
InChI=1S/C9H12BrNO/c10-8-3-1-2-7(4-8)5-9(11)6-12/h1-4,9,12H,5-6,11H2
InChIKey
RRMCWFHKHSBXJH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.91
TPSA
46.25
LogP / Solubility
WLOGP
1.31
MLOGP
1.16
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately 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)
-3.19
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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