![CAS 1053658-91-5 N-(2-Methoxyphenyl)-2-(di-t-butylphosphino)pyrrole,92% [cataCXiuM POMetB] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1053658-91-5.gif)
CAS RN: 1053658-91-5
N-(2-Methoxyphenyl)-2-(di-t-butylphosphino)pyrrole,92% [cataCXiuM POMetB]
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: SSC-007128
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1053658-91-5 / ditert-butyl-[1-(2-methoxyphenyl)pyrrol-2-yl]phosphane
DTXSID80677355 | 2-(Di-tert-butylphosphanyl)-1-(2-methoxyphenyl)-1H-pyrrole | RefChem:253668
Basic Information
CAS
1053658-91-5
Multi CAS
No
Molecular Formula
C19H28NOP
Molecular Weight
317.400000
Exact Mass
317.190852
SMILES
CC(C)(C)P(C1=CC=CN1C2=CC=CC=C2OC)C(C)(C)C
InChI
InChI=1S/C19H28NOP/c1-18(2,3)22(19(4,5)6)17-13-10-14-20(17)15-11-8-9-12-16(15)21-7/h8-14H,1-7H3
InChIKey
JALZQSOGOMZLEK-UHFFFAOYSA-N
Synonyms
DTXSID80677355
2-(Di-tert-butylphosphanyl)-1-(2-methoxyphenyl)-1H-pyrrole
RefChem:253668
DTXCID20628104
2-(Di-tert-butylphosphino)-1-(2-methoxyphenyl)-1H-pyrrole
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
98.38
TPSA
14.16
LogP / Solubility
WLOGP
5.19
MLOGP
4.58
XLogP3
4.2
Consensus LogP
4.66
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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