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CAS 179056-81-6 3-(1H-IMIDAZOL-4-YL)BENZALDEHYDE molecular structure lightbox
CAS RN: 179056-81-6

3-(1H-IMIDAZOL-4-YL)BENZALDEHYDE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260202 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS179056-81-6
  • Purity/Analytical Methods: >99.0%
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179056-81-6 / 3-(1H-imidazol-5-yl)benzaldehyde

Standard CAS: 179056-81-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179056-81-6
Multi CAS
No
Molecular Formula
C10H8N2O
Molecular Weight
172.180000
Exact Mass
172.063663
SMILES
C1=CC(=CC(=C1)C2=CN=CN2)C=O
InChI
InChI=1S/C10H8N2O/c13-6-8-2-1-3-9(4-8)10-5-11-7-12-10/h1-7H,(H,11,12)
InChIKey
NQJNBQWWBXJVPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.41
TPSA
45.75

LogP / Solubility

WLOGP
1.89
MLOGP
1.66
XLogP3
1.2
Consensus LogP
1.58
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

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

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