![CAS 2351219-89-9 (R)-3-(tert-butyl)-4-(4′,6′-dimethoxy-[1,1′:3′,1”-terphenyl]-5′-yl)-2,3-dihydrobenzo[d][1,3]oxaphosphole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB04671097.gif)
CAS RN: 2351219-89-9
(R)-3-(tert-butyl)-4-(4′,6′-dimethoxy-[1,1′:3′,1”-terphenyl]-5′-yl)-2,3-dihydrobenzo[d][1,3]oxaphosphole
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2351219-89-9
- Purity/Analytical Methods: >99.0%
2351219-89-9 / 3-tert-butyl-4-(2,6-dimethoxy-3,5-diphenylphenyl)-2H-1,3-benzoxaphosphole
Basic Information
CAS
2351219-89-9
Multi CAS
No
Molecular Formula
C31H31O3P
Molecular Weight
482.500000
Exact Mass
482.201082
SMILES
CC(C)(C)P1COC2=CC=CC(=C21)C3=C(C(=CC(=C3OC)C4=CC=CC=C4)C5=CC=CC=C5)OC
InChI
InChI=1S/C31H31O3P/c1-31(2,3)35-20-34-26-18-12-17-23(30(26)35)27-28(32-4)24(21-13-8-6-9-14-21)19-25(29(27)33-5)22-15-10-7-11-16-22/h6-19H,20H2,1-5H3
InChIKey
QNPLZIHZHBJCJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
24
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
147.66
TPSA
27.69
LogP / Solubility
WLOGP
7.96
MLOGP
7.04
XLogP3
7.1
Consensus LogP
7.37
Log S (ESOL)
-8.02
Class (ESOL)
Insoluble
Log S (Ali)
-9.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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