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CAS 1392803-62-1 1H-IMidazole-2-carbonitrile hydrochloride molecular structure lightbox
CAS RN: 1392803-62-1

1H-IMidazole-2-carbonitrile hydrochloride

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Batchno.20250226 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1392803-62-1
  • Purity/Analytical Methods: >99.0%
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1392803-62-1 / 1H-imidazole-2-carbonitrile;hydrochloride

Standard CAS: 1392803-62-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1392803-62-1
Multi CAS
No
Molecular Formula
C4H4ClN3
Molecular Weight
129.550000
Exact Mass
129.009375
SMILES
C1=CN=C(N1)C#N.Cl
InChI
InChI=1S/C4H3N3.ClH/c5-3-4-6-1-2-7-4;/h1-2H,(H,6,7);1H
InChIKey
KIGJLQVEYYTWPP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
30.55
TPSA
52.47

LogP / Solubility

WLOGP
0.7
MLOGP
0.61
XLogP3
0.7
Consensus LogP
0.67
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
Class (SILICOS-IT)
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)
-3.01

Drug-likeness / Medicinal Chemistry

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

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