CAS RN: 2061980-54-7
3-AMINO-3-(3-FLUORO-4-HYDROXYPHENYL)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.20260110 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2061980-54-7
- Purity/Analytical Methods: >99.0%
2061980-54-7 / 3-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid;hydrochloride
Basic Information
CAS
2061980-54-7
Multi CAS
No
Molecular Formula
C9H11ClFNO3
Molecular Weight
235.640000
Exact Mass
235.041149
SMILES
C1=CC(=C(C=C1C(CC(=O)O)N)F)O.Cl
InChI
InChI=1S/C9H10FNO3.ClH/c10-6-3-5(1-2-8(6)12)7(11)4-9(13)14;/h1-3,7,12H,4,11H2,(H,13,14);1H
InChIKey
BRNZIGMSAOYUQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
54.49
TPSA
83.55
LogP / Solubility
WLOGP
1.43
MLOGP
1.26
XLogP3
1.43
Consensus LogP
1.37
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14
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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