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CAS 85102-99-4 1-BENZYL-1H-IMIDAZOLE-5-CARBOXALDEHYDE molecular structure lightbox
CAS RN: 85102-99-4

1-BENZYL-1H-IMIDAZOLE-5-CARBOXALDEHYDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250111 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS85102-99-4
  • Purity/Analytical Methods: >99.0%
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85102-99-4 / 3-benzylimidazole-4-carbaldehyde

Standard CAS: 85102-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85102-99-4
Multi CAS
No
Molecular Formula
C11H10N2O
Molecular Weight
186.210000
Exact Mass
186.079313
InChI
InChI=1S/C11H10N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
InChIKey
QONDAZCJAPQGRX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
53.16
TPSA
34.89

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.4
Consensus LogP
1.56
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-2.62

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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