CAS RN: 1212995-13-5
(βS)-β-amino-4-bromo-2-chloro-Benzeneethanol
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.20250916 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1212995-13-5
- Purity/Analytical Methods: >99.0%
1212995-13-5 / (2S)-2-amino-2-(4-bromo-2-chlorophenyl)ethanol
(S)-2-AMINO-2-(4-BROMO-2-CHLOROPHENYL)ETHAN-1-OL | (2S)-2-AMINO-2-(4-BROMO-2-CHLOROPHENYL)ETHAN-1-OL | MFCD14567398
Basic Information
CAS
1212995-13-5
Multi CAS
Yes
Molecular Formula
C8H9BrClNO
Molecular Weight
250.520000
Exact Mass
248.955600
SMILES
C1=CC(=C(C=C1Br)Cl)[C@@H](CO)N
InChI
InChI=1S/C8H9BrClNO/c9-5-1-2-6(7(10)3-5)8(11)4-12/h1-3,8,12H,4,11H2/t8-/m1/s1
InChIKey
RFVRBZJGTWJDRC-MRVPVSSYSA-N
Synonyms
(S)-2-AMINO-2-(4-BROMO-2-CHLOROPHENYL)ETHAN-1-OL
(2S)-2-AMINO-2-(4-BROMO-2-CHLOROPHENYL)ETHAN-1-OL
MFCD14567398
(2S)-2-amino-2-(4-bromo-2-chlorophenyl)ethanol
AKOS015930011
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
53.17
TPSA
46.25
LogP / Solubility
WLOGP
2.09
MLOGP
1.85
XLogP3
1.4
Consensus LogP
1.78
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-2.76
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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