CAS RN: 2181-98-8
METHYL 4-(TRIPHENYLPHOSPHONIO)CROTONATE BROMIDE
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS2181-98-8
- Purity/Analytical Methods: >99.0%
2181-98-8 / [(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
Basic Information
CAS
2181-98-8
Multi CAS
No
Molecular Formula
C23H22BrO2P
Molecular Weight
441.300000
Exact Mass
440.054080
SMILES
COC(=O)/C=C/C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
InChI
InChI=1S/C23H22O2P.BrH/c1-25-23(24)18-11-19-26(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;/h2-18H,19H2,1H3;1H/q+1;/p-1/b18-11+;
InChIKey
KSTXYAKHACCZSD-NWBUNABESA-M
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
111.17
TPSA
26.3
LogP / Solubility
WLOGP
0.71
MLOGP
0.66
XLogP3
0.71
Consensus LogP
0.69
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly 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)
-4.91
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
2.5
