![CAS 108915-03-3 Pyridine, 2-[(4S)-4,5-dihydro-4-[(1S)-1-methylpropyl]-2-oxazolyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/108915-03-3.gif)
CAS RN: 108915-03-3
Pyridine, 2-[(4S)-4,5-dihydro-4-[(1S)-1-methylpropyl]-2-oxazolyl]-
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS108915-03-3
- Purity/Analytical Methods: >99.0%
108915-03-3 / (4S)-4-[(2S)-butan-2-yl]-2-pyridin-2-yl-4,5-dihydro-1,3-oxazole
2-[(4S)-4,5-Dihydro-4-[(1R)-1-methylpropyl]-2-oxazolyl]pyridine | 2-[(4R)-4,5-Dihydro-4-(1-methylpropyl)-2-oxazolyl]pyridine
Basic Information
CAS
108915-03-3
Multi CAS
Yes
Molecular Formula
C12H16N2O
Molecular Weight
204.270000
Exact Mass
204.126263
SMILES
CC[C@H](C)[C@H]1COC(=N1)C2=CC=CC=N2
InChI
InChI=1S/C12H16N2O/c1-3-9(2)11-8-15-12(14-11)10-6-4-5-7-13-10/h4-7,9,11H,3,8H2,1-2H3/t9-,11+/m0/s1
InChIKey
HACGYFCGBPVQLQ-GXSJLCMTSA-N
Synonyms
2-[(4S)-4,5-Dihydro-4-[(1R)-1-methylpropyl]-2-oxazolyl]pyridine
2-[(4R)-4,5-Dihydro-4-(1-methylpropyl)-2-oxazolyl]pyridine
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
59.97
TPSA
34.48
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
2.4
Consensus LogP
2.22
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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