![CAS 2374143-29-8 ((2S,3S)-4-(anthracen-9-yl)-3-(tert-butyl)-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)di-tert-butylphosphine oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2374143-29-8.gif)
CAS RN: 2374143-29-8
((2S,3S)-4-(anthracen-9-yl)-3-(tert-butyl)-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)di-tert-butylphosphine oxide
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2374143-29-8
- Purity/Analytical Methods: >99.0%
2374143-29-8 / (2S,3S)-4-anthracen-9-yl-3-tert-butyl-2-ditert-butylphosphoryl-2H-1,3-benzoxaphosphole
Basic Information
CAS
2374143-29-8
Multi CAS
No
Molecular Formula
C33H40O2P2
Molecular Weight
530.600000
Exact Mass
530.250355
SMILES
CC(C)(C)[P@@]1[C@H](OC2=CC=CC(=C21)C3=C4C=CC=CC4=CC5=CC=CC=C53)P(=O)(C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C33H40O2P2/c1-31(2,3)36-29-26(28-24-17-12-10-15-22(24)21-23-16-11-13-18-25(23)28)19-14-20-27(29)35-30(36)37(34,32(4,5)6)33(7,8)9/h10-21,30H,1-9H3/t30-,36-/m0/s1
InChIKey
QNQXHFAKUUYUQN-ARPOTICCSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
20
Fraction Csp3
0.39
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
164.73
TPSA
26.3
LogP / Solubility
WLOGP
10.2
MLOGP
9.02
XLogP3
7.7
Consensus LogP
8.97
Log S (ESOL)
-9.83
Class (ESOL)
Insoluble
Log S (Ali)
-11.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.29
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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