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CAS 1779786-94-5 3-Bromo-4-methoxy-1-methyl-1H-indazole molecular structure lightbox
CAS RN: 1779786-94-5

3-Bromo-4-methoxy-1-methyl-1H-indazole

  • Product code: SSC-077873
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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 1779786-94-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1779786-94-5 / 3-bromo-4-methoxy-1-methylindazole

Standard CAS: 1779786-94-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1779786-94-5
Multi CAS
No
Molecular Formula
C9H9BrN2O
Molecular Weight
241.080000
Exact Mass
239.989830
SMILES
CN1C2=C(C(=CC=C2)OC)C(=N1)Br
InChI
InChI=1S/C9H9BrN2O/c1-12-6-4-3-5-7(13-2)8(6)9(10)11-12/h3-5H,1-2H3
InChIKey
PYOZKKANOVSUPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
54.97
TPSA
27.05

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
2.6
Consensus LogP
2.34
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.53

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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