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CAS 1260888-89-8 3-dihydro-3-oxoindazole-1-carboxylate molecular structure lightbox
CAS RN: 1260888-89-8

3-dihydro-3-oxoindazole-1-carboxylate

  • Product code: SSC-032323
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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 1260888-89-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1260888-89-8 / tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate

Standard CAS: 1260888-89-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260888-89-8
Multi CAS
No
Molecular Formula
C12H13BrN2O3
Molecular Weight
313.150000
Exact Mass
312.010950
SMILES
CC(C)(C)OC(=O)N1C2=C(C=CC(=C2)Br)C(=O)N1
InChI
InChI=1S/C12H13BrN2O3/c1-12(2,3)18-11(17)15-9-6-7(13)4-5-8(9)10(16)14-15/h4-6H,1-3H3,(H,14,16)
InChIKey
PVKQVQPENMQLCU-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
4
H-bond donors
1
Molar refractivity
71.89
TPSA
64.09

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.6
Consensus LogP
2.67
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

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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