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CAS 1799421-04-7 5-broMo-1H-Indazole-3 -CarboxaMide molecular structure lightbox
CAS RN: 1799421-04-7

5-broMo-1H-Indazole-3 -CarboxaMide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260112 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1799421-04-7
  • Purity/Analytical Methods: >99.0%
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1799421-04-7 / 5-bromo-1H-indazole-3-carboxamide

Standard CAS: 1799421-04-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1799421-04-7
Multi CAS
No
Molecular Formula
C8H6BrN3O
Molecular Weight
240.060000
Exact Mass
238.969420
SMILES
C1=CC2=C(C=C1Br)C(=NN2)C(=O)N
InChI
InChI=1S/C8H6BrN3O/c9-4-1-2-6-5(3-4)7(8(10)13)12-11-6/h1-3H,(H2,10,13)(H,11,12)
InChIKey
BLPIUDHMDGSMME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.31
TPSA
71.77

LogP / Solubility

WLOGP
1.42
MLOGP
1.26
XLogP3
1.5
Consensus LogP
1.39
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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