![CAS 1642864-94-5 (11bR)-2,6-dibromo-N,N-bis((R)-1-phenylethyl)dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1642864-94-5.gif)
CAS RN: 1642864-94-5
(11bR)-2,6-dibromo-N,N-bis((R)-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.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250417 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1642864-94-5
- Purity/Analytical Methods: >99.0%
1642864-94-5 / 10,16-dibromo-N,N-bis[(1R)-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
1642864-94-5
Multi CAS
No
Molecular Formula
C36H28Br2NO2P
Molecular Weight
697.400000
Exact Mass
697.020390
SMILES
C[C@H](C1=CC=CC=C1)N([C@H](C)C2=CC=CC=C2)P3OC4=C(C5=CC=CC=C5C=C4Br)C6=C(O3)C(=CC7=CC=CC=C76)Br
InChI
InChI=1S/C36H28Br2NO2P/c1-23(25-13-5-3-6-14-25)39(24(2)26-15-7-4-8-16-26)42-40-35-31(37)21-27-17-9-11-19-29(27)33(35)34-30-20-12-10-18-28(30)22-32(38)36(34)41-42/h3-24H,1-2H3/t23-,24-/m1/s1
InChIKey
ONPIYBCPPMKNMA-DNQXCXABSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
35
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
184.66
TPSA
29.52
LogP / Solubility
WLOGP
12.58
MLOGP
11.13
XLogP3
11.3
Consensus LogP
11.67
Log S (ESOL)
-12.38
Class (ESOL)
Insoluble
Log S (Ali)
-14.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.24
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.96
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
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