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CAS 604003-26-1 4-Oxo-5,6,7,8-tetrahydro-4H-1,5,8a-triaza-azulene-2-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 604003-26-1

4-Oxo-5,6,7,8-tetrahydro-4H-1,5,8a-triaza-azulene-2-carboxylic acid ethyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251119 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS604003-26-1
  • Purity/Analytical Methods: >99.0%
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604003-26-1 / ethyl 4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

Standard CAS: 604003-26-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
604003-26-1
Multi CAS
No
Molecular Formula
C10H13N3O3
Molecular Weight
223.230000
Exact Mass
223.095691
InChI
InChI=1S/C10H13N3O3/c1-2-16-10(15)7-6-8-9(14)11-4-3-5-13(8)12-7/h6H,2-5H2,1H3,(H,11,14)
InChIKey
VXXLFPXJBMIPSZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.13
TPSA
73.22

LogP / Solubility

WLOGP
0.19
MLOGP
0.17
XLogP3
0.5
Consensus LogP
0.29
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94

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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