CAS RN: 499794-78-4
(R)-3-AMINO-3-(4-BROMO-PHENYL)-PROPANOIC ACID 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.20250125 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS499794-78-4
- Purity/Analytical Methods: >99.0%
499794-78-4 / 3-amino-3-(4-bromophenyl)propanoic acid;hydrochloride
Basic Information
CAS
499794-78-4
Multi CAS
Yes
Molecular Formula
C9H11BRCLNO2
Molecular Weight
280.540000
Exact Mass
278.966170
InChI
InChI=1S/C9H10BrNO2.ClH/c10-7-3-1-6(2-4-7)8(11)5-9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H/t8-;/m1./s1
InChIKey
UDMBAXSJPLSJGM-DDWIOCJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.57
TPSA
63.32
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
2.35
Consensus LogP
2.26
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-2.77
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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