CAS RN: 2095772-98-6
(S)-2-Amino-2-(3-bromophenyl)ethanol 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.20250317 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2095772-98-6
- Purity/Analytical Methods: >99.0%
2095772-98-6 / (2S)-2-amino-2-(3-bromophenyl)ethanol;hydrochloride
Basic Information
CAS
2095772-98-6
Multi CAS
No
Molecular Formula
C8H11BrClNO
Molecular Weight
252.530000
Exact Mass
250.971250
SMILES
C1=CC(=CC(=C1)Br)[C@@H](CO)N.Cl
InChI
InChI=1S/C8H10BrNO.ClH/c9-7-3-1-2-6(4-7)8(10)5-11;/h1-4,8,11H,5,10H2;1H/t8-;/m1./s1
InChIKey
MIVIGGHRMIPLJI-DDWIOCJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.4
TPSA
46.25
LogP / Solubility
WLOGP
1.86
MLOGP
1.65
XLogP3
1.86
Consensus LogP
1.79
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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