![CAS 1831829-89-0 Pyrimidine, 2-[(4S)-4,5-dihydro-4-(phenylmethyl)-2-oxazolyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1831829-89-0.gif)
CAS RN: 1831829-89-0
Pyrimidine, 2-[(4S)-4,5-dihydro-4-(phenylmethyl)-2-oxazolyl]-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1831829-89-0
- Purity/Analytical Methods: >99.0%
1831829-89-0 / (4S)-4-benzyl-2-pyrimidin-2-yl-4,5-dihydro-1,3-oxazole
Basic Information
CAS
1831829-89-0
Multi CAS
No
Molecular Formula
C14H13N3O
Molecular Weight
239.270000
Exact Mass
239.105862
SMILES
C1[C@@H](N=C(O1)C2=NC=CC=N2)CC3=CC=CC=C3
InChI
InChI=1S/C14H13N3O/c1-2-5-11(6-3-1)9-12-10-18-14(17-12)13-15-7-4-8-16-13/h1-8,12H,9-10H2/t12-/m0/s1
InChIKey
OJNKWODUMDTGIR-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
68.46
TPSA
47.37
LogP / Solubility
WLOGP
1.86
MLOGP
1.65
XLogP3
2.1
Consensus LogP
1.87
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86
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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![CAS 1832580-83-2 (S)-2-chloro-7-(1-methoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylicacid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1832580-83-2.gif)
