![CAS 2129645-31-2 Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin, 8,9,10,11,12,13,14,15-octahydro-4-hydroxy-2,6-bis(4-nitrophenyl)-, 4-oxide, (11bS)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2129645-31-2.png)
CAS RN: 2129645-31-2
Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin, 8,9,10,11,12,13,14,15-octahydro-4-hydroxy-2,6-bis(4-nitrophenyl)-, 4-oxide, (11bS)-
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS2129645-31-2
- Purity/Analytical Methods: >99.0%
2129645-31-2 / 13-hydroxy-10,16-bis(4-nitrophenyl)-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
Basic Information
CAS
2129645-31-2
Multi CAS
No
Molecular Formula
C32H27N2O8P
Molecular Weight
598.500000
Exact Mass
598.150503
SMILES
C1CCC2=C3C4=C5CCCCC5=CC(=C4OP(=O)(OC3=C(C=C2C1)C6=CC=C(C=C6)[N+](=O)[O-])O)C7=CC=C(C=C7)[N+](=O)[O-]
InChI
InChI=1S/C32H27N2O8P/c35-33(36)23-13-9-19(10-14-23)27-17-21-5-1-3-7-25(21)29-30-26-8-4-2-6-22(26)18-28(20-11-15-24(16-12-20)34(37)38)32(30)42-43(39,40)41-31(27)29/h9-18H,1-8H2,(H,39,40)
InChIKey
HMXOXEKKLIMHRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
24
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
160.42
TPSA
142.04
LogP / Solubility
WLOGP
8.13
MLOGP
7.21
XLogP3
8
Consensus LogP
7.78
Log S (ESOL)
-8.82
Class (ESOL)
Insoluble
Log S (Ali)
-10.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.6
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
Customers Also Viewed
-
![CAS 2129645-35-6 [1,1′-Binaphthalene]-2,2′-diol, 5,5′,6,6′,7,7′,8,8′-octahydro-3,3′-bis(4-nitrophenyl)-, (1S)- molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
[1,1′-Binaphthalene]-2,2′-diol, 5,5′,6,6′,7,7′,8,8′-octahydro-3,3′-bis(4-nitrophenyl)-, (1S)-
- CAS RN: 2129645-35-6
- Product Code: starshine_CAS2129645-35-6
- Purity/Analytical method: >99.0%
-
3-Azabicyclo[3.1.0]hexane-3-carboxylic acid, 6,6-difluoro-, 1,1-dimethylethyl ester
- CAS RN: 2129647-30-7
- Product Code: SSC-101711
-
tert-butyl 1,1-difluoro-5-azaspiro[2.3]hexane-5-carboxylate
- CAS RN: 2129647-31-8
- Product Code: starshine_CAS2129647-31-8
- Purity/Analytical method: >99.0%
-
PHY34
- CAS RN: 2130033-55-3
- Product Code: starshine_CAS2130033-55-3
- Purity/Analytical method: >99.0%
-
6-(tert-Butylthio)benzo[c][1,2]oxaborol-1(3H)-ol
- CAS RN: 2130753-07-8
- Product Code: starshine_CAS2130753-07-8
- Purity/Analytical method: >99.0%
-
![CAS 2129645-35-6 [1,1′-Binaphthalene]-2,2′-diol, 5,5′,6,6′,7,7′,8,8′-octahydro-3,3′-bis(4-nitrophenyl)-, (1S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2129645-35-6.png)
![CAS 2129647-30-7 3-Azabicyclo[3.1.0]hexane-3-carboxylic acid, 6,6-difluoro-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2129647-30-7.png)
![CAS 2129647-31-8 tert-butyl 1,1-difluoro-5-azaspiro[2.3]hexane-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2129647-31-8.png)
![CAS 2130753-07-8 6-(tert-Butylthio)benzo[c][1,2]oxaborol-1(3H)-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2130753-07-8.png)
