![CAS 2351219-88-8 (R)-3-(tert-butyl)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-2,3-dihydrobenzo[d][1,3]oxaphosphole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB14671094.gif)
CAS RN: 2351219-88-8
(R)-3-(tert-butyl)-4-(2,6-dimethoxy-3,5-dimethylphenyl)-2,3-dihydrobenzo[d][1,3]oxaphosphole
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2351219-88-8
- Purity/Analytical Methods: >99.0%
2351219-88-8 / (3S)-3-tert-butyl-4-(2,6-dimethoxy-3,5-dimethylphenyl)-2H-1,3-benzoxaphosphole
Basic Information
CAS
2351219-88-8
Multi CAS
No
Molecular Formula
C21H27O3P
Molecular Weight
358.400000
Exact Mass
358.169782
SMILES
CC1=CC(=C(C(=C1OC)C2=C3C(=CC=C2)OC[P@]3C(C)(C)C)OC)C
InChI
InChI=1S/C21H27O3P/c1-13-11-14(2)19(23-7)17(18(13)22-6)15-9-8-10-16-20(15)25(12-24-16)21(3,4)5/h8-11H,12H2,1-7H3/t25-/m1/s1
InChIKey
HEETVIXTAXQITH-RUZDIDTESA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
106.26
TPSA
27.69
LogP / Solubility
WLOGP
5.24
MLOGP
4.63
XLogP3
4.6
Consensus LogP
4.82
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.18
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
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