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CAS 1021439-57-5 R-N-Methyl-N-[(1R)-1-phenylethyl]-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-aMine molecular structure lightbox
CAS RN: 1021439-57-5

R-N-Methyl-N-[(1R)-1-phenylethyl]-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-aMine

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2 package records0 with current stock1 grade group
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  • Product code: starshine_CAS1021439-57-5
  • Purity/Analytical Methods: >99.0%
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1021439-57-5 / N-methyl-N-(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

(11bR)-N-Methyl-N-[(R)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine | (11bR)-N-Methyl-N-[(R)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine, 98% | N-methyl-N-(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

Standard CAS: 1021439-57-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1021439-57-5
Multi CAS
Yes
Molecular Formula
C29H24NO2P
Molecular Weight
449.500000
Exact Mass
449.154466
SMILES
CC(C1=CC=CC=C1)N(C)P2OC3=C(C4=CC=CC=C4C=C3)C5=C(O2)C=CC6=CC=CC=C65
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
InChIKey
WZQUIEYZCMZJOB-UHFFFAOYSA-N
Synonyms
(11bR)-N-Methyl-N-[(R)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine (11bR)-N-Methyl-N-[(R)-1-phenylethyl]-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine, 98% N-methyl-N-(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 R-N-Methyl-N-[(1S)-1-phenylethyl]-Dinaphtho[2,1-d (11bR)-N-ethyl--(R)-1-phenylethyl]-inaphtho[2,1-:1',2'-]1,3,2]ioxaphosphepin-4-mine

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

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