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CAS 1168721-41-2 4-Bromo-1H-indazole-6-carboxaldehyde molecular structure lightbox
CAS RN: 1168721-41-2

4-Bromo-1H-indazole-6-carboxaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260109 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1168721-41-2
  • Purity/Analytical Methods: >99.0%
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1168721-41-2 / 4-bromo-1H-indazole-6-carbaldehyde

4-bromo-1H-indazole-6-carbaldehyde | 1H-Indazole-6-carboxaldehyde, 4-bromo- | MFCD12828175

Standard CAS: 1168721-41-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1168721-41-2
Multi CAS
No
Molecular Formula
C8H5BrN2O
Molecular Weight
225.040000
Exact Mass
223.958530
SMILES
C1=C(C=C(C2=C1NN=C2)Br)C=O
InChI
InChI=1S/C8H5BrN2O/c9-7-1-5(4-12)2-8-6(7)3-10-11-8/h1-4H,(H,10,11)
InChIKey
QSCOHIBTEKOLEX-UHFFFAOYSA-N
Synonyms
4-bromo-1H-indazole-6-carbaldehyde 1H-Indazole-6-carboxaldehyde, 4-bromo- MFCD12828175 SCHEMBL3709954 4-Bromo-1H-indazole-6-carboxaldehyde

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.18
TPSA
45.75

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
1.7
Consensus LogP
1.91
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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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