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CAS 1337880-58-6 tert-Butyl 6-hydroxy-1H-indazole-1-carboxylate molecular structure lightbox
CAS RN: 1337880-58-6

tert-Butyl 6-hydroxy-1H-indazole-1-carboxylate

  • Product code: SSC-040780
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1337880-58-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1337880-58-6 / tert-butyl 6-hydroxyindazole-1-carboxylate

Standard CAS: 1337880-58-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1337880-58-6
Multi CAS
No
Molecular Formula
C12H14N2O3
Molecular Weight
234.250000
Exact Mass
234.100442
SMILES
CC(C)(C)OC(=O)N1C2=C(C=CC(=C2)O)C=N1
InChI
InChI=1S/C12H14N2O3/c1-12(2,3)17-11(16)14-10-6-9(15)5-4-8(10)7-13-14/h4-7,15H,1-3H3
InChIKey
NNWXIYUDXJLBTJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.03
TPSA
64.35

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
2.5
Consensus LogP
2.42
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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)
-2.36

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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