CAS RN: 2061996-59-4
(2S)-2-AMINO-3-(2,6-DIFLUOROPYRIDIN-3-YL)PROPANOIC ACID DIHYDROCHLORIDE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260530 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2061996-59-4
- Purity/Analytical Methods: >99.0%
2061996-59-4 / (2S)-2-amino-3-(2,6-difluoro-3-pyridinyl)propanoic acid;dihydrochloride
Basic Information
CAS
2061996-59-4
Multi CAS
No
Molecular Formula
C8H10Cl2F2N2O2
Molecular Weight
275.080000
Exact Mass
274.008739
SMILES
C1=CC(=NC(=C1C[C@@H](C(=O)O)N)F)F.Cl.Cl
InChI
InChI=1S/C8H8F2N2O2.2ClH/c9-6-2-1-4(7(10)12-6)3-5(11)8(13)14;;/h1-2,5H,3,11H2,(H,13,14);2*1H/t5-;;/m0../s1
InChIKey
GUPISBMKOGYUBE-XRIGFGBMSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.96
TPSA
76.21
LogP / Solubility
WLOGP
1.16
MLOGP
1.03
XLogP3
1.16
Consensus LogP
1.12
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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