1H-Indazole-3-carboxaldehyde - CAS 5235-10-9

Catalog:	BB027798
Product Name:	1H-Indazole-3-carboxaldehyde
CAS:	5235-10-9
Synonyms:	2H-indazole-3-carboxaldehyde; 2H-indazole-3-carbaldehyde

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Computed Properties

IUPAC Name:	2H-indazole-3-carbaldehyde
Description:	1H-Indazole-3-carboxaldehyde (CAS# 5235-10-9) is a useful research chemical compound.
Molecular Weight:	146.15
Molecular Formula:	C8H6N2O
Canonical SMILES:	C1=CC2=C(NN=C2C=C1)C=O
InChI:	InChI=1S/C8H6N2O/c11-5-8-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,9,10)
InChI Key:	VXOSGHMXAYBBBB-UHFFFAOYSA-N
Boiling Point:	193.6 °C at 760 mmHg
Density:	1.368 g/cm³
MDL:	MFCD04972468
LogP:	1.37540

Publication Number	Title	Priority Date
WO-2021200934-A1	Antimalarial drug	20200330
KR-20210106384-A	Novel method of re-bridging reduced disulfide bonds of peptides to single carbon linker containing aldehyde functional groups	20200220
CA-3103120-A1	Chemical compounds	20191220
WO-2021070054-A1	Inhibitors of human immunodeficiency virus replication	20191008
WO-2021014172-A1	Pyridine derivatives as calcium-activated chloride channel modulators	20190724

PMID	Publication Date	Title	Journal
20431615	20100601	Aqabamycins A-G: novel nitro maleimides from a marine Vibrio species: II. Structure elucidation	The Journal of antibiotics
20431617	20100601	Aqabamycins A-G: novel nitro maleimides from a marine Vibrio species. I. Taxonomy, fermentation, isolation and biological activities	The Journal of antibiotics

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GHS Hazard Statement:	H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	160
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	146.048012819
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	146.048012819
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3