CAS RN: 108915-07-7
(S)-(-)-4-(2-Methylpropyl)-2-(2-pyridyl)-2-oxazoline
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS108915-07-7
- Purity/Analytical Methods: >99.0%
108915-07-7 / (4S)-4-(2-methylpropyl)-2-pyridin-2-yl-4,5-dihydro-1,3-oxazole
(S)-4-Isobutyl-2-(pyridin-2-yl)-4,5-dihydrooxazole | Pyridine, 2-[4,5-dihydro-4-(2-methylpropyl)-2-oxazolyl]-, (S)- | (S)-(-)-4-(2-METHYLPROPYL)-2-(2-PYRIDYL)-2-OXAZOLINE
Basic Information
CAS
108915-07-7
Multi CAS
Yes
Molecular Formula
C12H16N2O
Molecular Weight
204.270000
Exact Mass
204.126263
SMILES
CC(C)C[C@H]1COC(=N1)C2=CC=CC=N2
InChI
InChI=1S/C12H16N2O/c1-9(2)7-10-8-15-12(14-10)11-5-3-4-6-13-11/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1
InChIKey
MFEIEQDUFOSLGN-JTQLQIEISA-N
Synonyms
(S)-4-Isobutyl-2-(pyridin-2-yl)-4,5-dihydrooxazole
Pyridine, 2-[4,5-dihydro-4-(2-methylpropyl)-2-oxazolyl]-, (S)-
(S)-(-)-4-(2-METHYLPROPYL)-2-(2-PYRIDYL)-2-OXAZOLINE
(4S)-4-(2-methylpropyl)-2-pyridin-2-yl-4,5-dihydro-1,3-oxazole
SCHEMBL28927232
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
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