![CAS 1229444-44-3 1-Methyl-1-[4-(diphenylphosphino)benzyl]pyrrolidinium Bromide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/m2103-jpgcontextbwfzdgvyfhjvb3r8mzuwnzr8aw1hz2uvanblz3xom2qvadc1lzg5mze1mda2mje4ntqvttixmdmuanbnfgfimzllnwi3ntzjzwfhzme0nzzlzmnhnzyzndrlotrjogixmzk2otc4mtawytbimjhlntzjywy5ztq1ndazyji.jpeg)
CAS RN: 1229444-44-3
1-Methyl-1-[4-(diphenylphosphino)benzyl]pyrrolidinium Bromide
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: ICTM2103
- Purity/Analytical Methods: >97.0%(HPLC)
1229444-44-3 / [4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-diphenylphosphane bromide
Basic Information
CAS
1229444-44-3
Multi CAS
No
Molecular Formula
C24H27BrNP
Molecular Weight
440.400000
Exact Mass
439.106450
SMILES
C[N+]1(CCCC1)CC2=CC=C(C=C2)P(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]
InChI
InChI=1S/C24H27NP.BrH/c1-25(18-8-9-19-25)20-21-14-16-24(17-15-21)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23;/h2-7,10-17H,8-9,18-20H2,1H3;1H/q+1;/p-1
InChIKey
JKJSVXHLMBCNPA-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
114
TPSA
0.0000
LogP / Solubility
WLOGP
1.19
MLOGP
1.08
XLogP3
1.19
Consensus LogP
1.15
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
