[email protected]
CAS 226081-74-9 1H-Benzimidazole-7-carbonitrile, 5-[(4,5-dihydro-1H-imidazol-2-yl)amino]-4-methyl- molecular structure lightbox
CAS RN: 226081-74-9

1H-Benzimidazole-7-carbonitrile, 5-[(4,5-dihydro-1H-imidazol-2-yl)amino]-4-methyl-

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250114 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS226081-74-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

226081-74-9 / 6-(4,5-dihydro-1H-imidazol-2-ylamino)-7-methyl-3H-benzimidazole-4-carbonitrile

Standard CAS: 226081-74-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
226081-74-9
Multi CAS
No
Molecular Formula
C12H12N6
Molecular Weight
240.260000
Exact Mass
240.112344
SMILES
CC1=C(C=C(C2=C1N=CN2)C#N)NC3=NCCN3
InChI
InChI=1S/C12H12N6/c1-7-9(18-12-14-2-3-15-12)4-8(5-13)11-10(7)16-6-17-11/h4,6H,2-3H2,1H3,(H,16,17)(H2,14,15,18)
InChIKey
GONXJTJRZCPBLD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
69.47
TPSA
88.89

LogP / Solubility

WLOGP
1.11
MLOGP
0.99
XLogP3
0.3
Consensus LogP
0.8
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately 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)
-3.39

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us