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CAS 80304-39-8 1H-Imidazole-4-carboxylic acid, 5-phenyl-, ethyl ester molecular structure lightbox
CAS RN: 80304-39-8

1H-Imidazole-4-carboxylic acid, 5-phenyl-, ethyl ester

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260525 100mg In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20250318 1g In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20250611 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260526 5g Out of stock Inquiry
  • Product code: starshine_CAS80304-39-8
  • Purity/Analytical Methods: >99.0%
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80304-39-8 / ethyl 4-phenyl-1H-imidazole-5-carboxylate

Standard CAS: 80304-39-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80304-39-8
Multi CAS
No
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
InChI
InChI=1S/C12H12N2O2/c1-2-16-12(15)11-10(13-8-14-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14)
InChIKey
CUNDMNJBUKQGRM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.98
TPSA
54.98

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
2.3
Consensus LogP
2.18
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly 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)
-2.44

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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