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CAS 219503-74-9 tert-butyl 6-nitro-1H-indazole-1-carboxylate molecular structure lightbox
CAS RN: 219503-74-9

tert-butyl 6-nitro-1H-indazole-1-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250508 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS219503-74-9
  • Purity/Analytical Methods: >99.0%
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219503-74-9 / tert-butyl 6-nitroindazole-1-carboxylate

Standard CAS: 219503-74-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219503-74-9
Multi CAS
No
Molecular Formula
C12H13N3O4
Molecular Weight
263.250000
Exact Mass
263.090606
SMILES
CC(C)(C)OC(=O)N1C2=C(C=CC(=C2)[N+](=O)[O-])C=N1
InChI
InChI=1S/C12H13N3O4/c1-12(2,3)19-11(16)14-10-6-9(15(17)18)5-4-8(10)7-13-14/h4-7H,1-3H3
InChIKey
IDQFCHKQFNYMFE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
68.02
TPSA
87.26

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
3.2
Consensus LogP
2.78
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

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

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