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CAS 216300-12-8 1-propyl-3-Methyl iMidazoliuM molecular structure lightbox
CAS RN: 216300-12-8

1-propyl-3-Methyl iMidazoliuM

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260123 100g In stock Inquiry
Batchno.20251028 25g In stock Inquiry
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  • Product code: starshine_CAS216300-12-8
  • Purity/Analytical Methods: >99.0%
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216300-12-8 / 1-methyl-3-propylimidazol-1-ium hexafluorophosphate

Standard CAS: 216300-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216300-12-8
Multi CAS
No
Molecular Formula
C7H13F6N2P
Molecular Weight
270.160000
Exact Mass
270.072054
SMILES
CCCN1C=C[N+](=C1)C.F[P-](F)(F)(F)(F)F
InChI
InChI=1S/C7H13N2.F6P/c1-3-4-9-6-5-8(2)7-9;1-7(2,3,4,5)6/h5-7H,3-4H2,1-2H3;/q+1;-1
InChIKey
ROYQXQQTAUMBJC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
49.47
TPSA
8.81

LogP / Solubility

WLOGP
4.11
MLOGP
3.62
XLogP3
4.11
Consensus LogP
3.95
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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