CAS RN: 1998701-29-3
(S)-1-(3-Chloro-5-fluorophenyl)ethanamine 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.20250424 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1998701-29-3
- Purity/Analytical Methods: >99.0%
1998701-29-3 / (1S)-1-(3-chloro-5-fluorophenyl)ethanamine;hydrochloride
Basic Information
CAS
1998701-29-3
Multi CAS
No
Molecular Formula
C8H10Cl2FN
Molecular Weight
210.070000
Exact Mass
209.017433
SMILES
C[C@@H](C1=CC(=CC(=C1)Cl)F)N.Cl
InChI
InChI=1S/C8H9ClFN.ClH/c1-5(11)6-2-7(9)4-8(10)3-6;/h2-5H,11H2,1H3;1H/t5-;/m0./s1
InChIKey
YTFYFLQQTPBAHS-JEDNCBNOSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.26
TPSA
26.02
LogP / Solubility
WLOGP
2.92
MLOGP
2.57
XLogP3
2.92
Consensus LogP
2.8
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93
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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![CAS 1998705-64-8 L-Alanine, N-[[P(S),2’R]-2-amino-2′-deoxy-2′-fluoro-N,2′-dimethyl-P-phenyl-5′-adenylyl]-, 1-methylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1998705-64-8.gif)
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