[email protected]
CAS 811789-67-0 3-Butyl-1,2-dimethyl-1H-imidazolium salt with N-cyanocyanamide molecular structure lightbox
CAS RN: 811789-67-0

3-Butyl-1,2-dimethyl-1H-imidazolium salt with N-cyanocyanamide

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250113 1kg Out of stock Inquiry
  • Product code: starshine_CAS811789-67-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

811789-67-0 / 1-butyl-2,3-dimethylimidazol-3-ium;cyanoiminomethylideneazanide

Standard CAS: 811789-67-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
811789-67-0
Multi CAS
No
Molecular Formula
C11H17N5
Molecular Weight
219.290000
Exact Mass
219.148396
InChI
InChI=1S/C9H17N2.C2N3/c1-4-5-6-11-8-7-10(3)9(11)2;3-1-5-2-4/h7-8H,4-6H2,1-3H3;/q+1;-1
InChIKey
FBDBEWYTDHNKRX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
61.66
TPSA
67.26

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
1.63
Consensus LogP
1.57
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately 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)
-2.9

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

Customers Also Viewed

Get In Touch

Contact Us