CAS RN: 1980007-86-0
(S)-1-(3-FLUORO-4-METHOXYPHENYL)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.20251108 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1980007-86-0
- Purity/Analytical Methods: >99.0%
1980007-86-0 / (1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine;hydrochloride
Basic Information
CAS
1980007-86-0
Multi CAS
No
Molecular Formula
C9H13ClFNO
Molecular Weight
205.660000
Exact Mass
205.066970
SMILES
C[C@@H](C1=CC(=C(C=C1)OC)F)N.Cl
InChI
InChI=1S/C9H12FNO.ClH/c1-6(11)7-3-4-9(12-2)8(10)5-7;/h3-6H,11H2,1-2H3;1H/t6-;/m0./s1
InChIKey
IWQJXEXCMWBMQV-RGMNGODLSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.8
TPSA
35.25
LogP / Solubility
WLOGP
2.28
MLOGP
2
XLogP3
2.28
Consensus LogP
2.19
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-2.36
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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