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CAS 1374651-94-1 tert-butyl 5-broMo-4-Methoxy-1H-indazole-1-carboxylate molecular structure lightbox
CAS RN: 1374651-94-1

tert-butyl 5-broMo-4-Methoxy-1H-indazole-1-carboxylate

  • Product code: SSC-047033
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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 1374651-94-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1374651-94-1 / tert-butyl 5-bromo-4-methoxyindazole-1-carboxylate

Standard CAS: 1374651-94-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1374651-94-1
Multi CAS
No
Molecular Formula
C13H15BrN2O3
Molecular Weight
327.170000
Exact Mass
326.026600
SMILES
CC(C)(C)OC(=O)N1C2=C(C=N1)C(=C(C=C2)Br)OC
InChI
InChI=1S/C13H15BrN2O3/c1-13(2,3)19-12(17)16-10-6-5-9(14)11(18-4)8(10)7-15-16/h5-7H,1-4H3
InChIKey
PLVBKSPSKBSVRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
75.62
TPSA
53.35

LogP / Solubility

WLOGP
3.59
MLOGP
3.17
XLogP3
3.5
Consensus LogP
3.42
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
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)
-2.17

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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