![CAS 874221-90-6 R-N-Methyl-N-[(1S)-1-phenylethyl]-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-aMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/874221-90-6.gif)
CAS RN: 874221-90-6
R-N-Methyl-N-[(1S)-1-phenylethyl]-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-aMine
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS874221-90-6
- Purity/Analytical Methods: >99.0%
874221-90-6 / N-methyl-N-[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
Basic Information
CAS
874221-90-6
Multi CAS
Yes
Molecular Formula
C29H24NO2P
Molecular Weight
449.500000
Exact Mass
449.154466
InChI
InChI=1S/C29H24NO2P/c1-20(21-10-4-3-5-11-21)30(2)33-31-26-18-16-22-12-6-8-14-24(22)28(26)29-25-15-9-7-13-23(25)17-19-27(29)32-33/h3-20H,1-2H3/t20-/m0/s1
InChIKey
WZQUIEYZCMZJOB-FQEVSTJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
29
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
140.33
TPSA
29.52
LogP / Solubility
WLOGP
8.93
MLOGP
7.88
XLogP3
8
Consensus LogP
8.27
Log S (ESOL)
-8.7
Class (ESOL)
Insoluble
Log S (Ali)
-9.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.35
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
Customers Also Viewed
-
5-(Hydroxymethyl)-2-pyridinecarboxamide
- CAS RN: 874279-11-5
- Product Code: starshine_CAS874279-11-5
- Purity/Analytical method: >99.0%
-
4-(Dimethoxymethyl)-2-(methylsulfonyl)pyrimidine
- CAS RN: 874279-26-2
- Product Code: SSC-197349
-
-
benzyl (3S,5S)3,5diMethylpiperazine1carboxylate
- CAS RN: 874279-60-4
- Product Code: SSC-197351
-
-
