![CAS 2757082-51-0 Oxazole, 2-[2-chloro-6-(diphenylphosphino)phenyl]-4-(1,1-dimethylethyl)-4,5-dihydro-, (4R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2757082-51-0.gif)
CAS RN: 2757082-51-0
Oxazole, 2-[2-chloro-6-(diphenylphosphino)phenyl]-4-(1,1-dimethylethyl)-4,5-dihydro-, (4R)-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2757082-51-0
- Purity/Analytical Methods: >99.0%
2757082-51-0 / [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chlorophenyl]-diphenylphosphane
Basic Information
CAS
2757082-51-0
Multi CAS
No
Molecular Formula
C25H25ClNOP
Molecular Weight
421.900000
Exact Mass
421.136229
SMILES
CC(C)(C)[C@@H]1COC(=N1)C2=C(C=CC=C2Cl)P(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C25H25ClNOP/c1-25(2,3)22-17-28-24(27-22)23-20(26)15-10-16-21(23)29(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-16,22H,17H2,1-3H3/t22-/m0/s1
InChIKey
FNJPDVKPFPKWAR-QFIPXVFZSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
125.89
TPSA
21.59
LogP / Solubility
WLOGP
5.29
MLOGP
4.68
XLogP3
6.5
Consensus LogP
5.49
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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