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CAS 1346604-13-4 ALLOPURINOL IMPURITY C molecular structure lightbox
CAS RN: 1346604-13-4

ALLOPURINOL IMPURITY C

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260220 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1346604-13-4
  • Purity/Analytical Methods: >99.0%
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1346604-13-4 / 5-(1,2,4-triazol-4-yl)-1H-pyrazole-4-carboxamide

Standard CAS: 1346604-13-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346604-13-4
Multi CAS
No
Molecular Formula
C6H6N6O
Molecular Weight
178.150000
Exact Mass
178.060309
SMILES
C1=NNC(=C1C(=O)N)N2C=NN=C2
InChI
InChI=1S/C6H6N6O/c7-5(13)4-1-8-11-6(4)12-2-9-10-3-12/h1-3H,(H2,7,13)(H,8,11)
InChIKey
LMEGOYJADZSMBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
42.02
TPSA
102.48

LogP / Solubility

WLOGP
-0.91
MLOGP
-0.8
XLogP3
-1.4
Consensus LogP
-1.04
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.36
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.3
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.45

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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