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CAS 1253789-61-5 tert-butyl 4-fluoro-6-hydroxy-1H-indazole-1-carboxylate molecular structure lightbox
CAS RN: 1253789-61-5

tert-butyl 4-fluoro-6-hydroxy-1H-indazole-1-carboxylate

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Batchno.20250509 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1253789-61-5
  • Purity/Analytical Methods: >99.0%
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1253789-61-5 / tert-butyl 4-fluoro-6-hydroxyindazole-1-carboxylate

Standard CAS: 1253789-61-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1253789-61-5
Multi CAS
No
Molecular Formula
C12H13FN2O3
Molecular Weight
252.240000
Exact Mass
252.091020
SMILES
CC(C)(C)OC(=O)N1C2=C(C=N1)C(=CC(=C2)O)F
InChI
InChI=1S/C12H13FN2O3/c1-12(2,3)18-11(17)15-10-5-7(16)4-9(13)8(10)6-14-15/h4-6,16H,1-3H3
InChIKey
NRGXGELVOCHACK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.99
TPSA
64.35

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
2.6
Consensus LogP
2.54
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.37

Drug-likeness / Medicinal Chemistry

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

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