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CAS 1000341-36-5 3-BROMO-4-CYANO (1H)INDAZOLE molecular structure lightbox
CAS RN: 1000341-36-5

3-BROMO-4-CYANO (1H)INDAZOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260131 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1000341-36-5
  • Purity/Analytical Methods: >99.0%
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1000341-36-5 / 3-bromo-2H-indazole-4-carbonitrile

3-Bromo-1H-indazole-4-carbonitrile | 1000341-36-5 | 3-bromo-2H-indazole-4-carbonitrile

Standard CAS: 1000341-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000341-36-5
Multi CAS
No
Molecular Formula
C8H4BrN3
Molecular Weight
222.040000
Exact Mass
220.958860
SMILES
C1=CC2=NNC(=C2C(=C1)C#N)Br
InChI
InChI=1S/C8H4BrN3/c9-8-7-5(4-10)2-1-3-6(7)11-12-8/h1-3H,(H,11,12)
InChIKey
FMBYTIGGQXFBKG-UHFFFAOYSA-N
Synonyms
3-Bromo-1H-indazole-4-carbonitrile 1000341-36-5 3-bromo-2H-indazole-4-carbonitrile 1H-Indazole-4-carbonitrile, 3-bromo- MFCD09263234

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.51
TPSA
52.47

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
2.3
Consensus LogP
2.15
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-2.51

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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