CAS RN: 1321546-70-6
(S)-(-)-5-Fluorowillardiine (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.20250107 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1321546-70-6
- Purity/Analytical Methods: >99.0%
1321546-70-6 / (2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;hydrochloride
Basic Information
CAS
1321546-70-6
Multi CAS
No
Molecular Formula
C7H9ClFN3O4
Molecular Weight
253.610000
Exact Mass
253.026562
SMILES
C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F.Cl
InChI
InChI=1S/C7H8FN3O4.ClH/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12;/h1,4H,2,9H2,(H,13,14)(H,10,12,15);1H/t4-;/m0./s1
InChIKey
TXWOAFHJFQTAEW-WCCKRBBISA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
54.14
TPSA
118.18
LogP / Solubility
WLOGP
-1.49
MLOGP
-1.31
XLogP3
-1.49
Consensus LogP
-1.43
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-0.56
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.43
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-5.33
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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