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CAS 1243204-92-3 3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzonitrile molecular structure lightbox
CAS RN: 1243204-92-3

3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzonitrile

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251015 1g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250412 250mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260315 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20260104 5g In stock Shenzhen Inquiry
  • Product code: starshine_CAS1243204-92-3
  • Purity/Analytical Methods: >99.0%
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1243204-92-3 / 3-methoxy-4-(4-methylimidazol-1-yl)benzonitrile

Standard CAS: 1243204-92-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1243204-92-3
Multi CAS
No
Molecular Formula
C12H11N3O
Molecular Weight
213.230000
Exact Mass
213.090212
SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)C#N)OC
InChI
InChI=1S/C12H11N3O/c1-9-7-15(8-14-9)11-4-3-10(6-13)5-12(11)16-2/h3-5,7-8H,1-2H3
InChIKey
PHDBCCIZTKTFGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
59.57
TPSA
50.84

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
1.8
Consensus LogP
1.89
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

Drug-likeness / Medicinal Chemistry

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

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