4-Imidazolecarboxaldehyde - CAS 3034-50-2

Catalog:	BB020562
Product Name:	4-Imidazolecarboxaldehyde
CAS:	3034-50-2
Synonyms:	1H-imidazole-5-carbaldehyde

Technical Data

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Computed Properties

IUPAC Name:	1H-imidazole-5-carbaldehyde
Description:	4-Imidazolecarboxaldehyde (CAS# 3034-50-2) is a useful research chemical compound.
Molecular Weight:	96.09
Molecular Formula:	C4H4N2O
Canonical SMILES:	C1=C(NC=N1)C=O
InChI:	InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)
InChI Key:	ZQEXIXXJFSQPNA-UHFFFAOYSA-N
Boiling Point:	163-166 ℃
Purity:	98 %
Density:	1.322 g/cm³
Appearance:	White to light yellow powder
MDL:	MFCD00173726
LogP:	0.22220

Publication Number	Title	Priority Date
CN-113372347-A	Beta-carboline derivatives and their use as indoleamine-2, 3-dioxygenase 1 inhibitors	20210607
CN-112473737-A	Ag @ MOF material, and preparation method and application thereof	20200925
CN-111978257-A	Synthesis method of aldehyde group and carboxyl group-containing 1-methyl arene-1H-imidazole series compounds	20200826
CN-111440328-A	Boric acid modified metal oxide nano array-MOF composite material, and preparation method and application thereof	20200430
CN-111440328-B	Boric acid modified metal oxide nano array-MOF composite material, and preparation method and application thereof	20200430

PMID	Publication Date	Title	Journal
24129274	20131014	Structural studies and investigation on the activity of imidazole-derived thiosemicarbazones and hydrazones against crop-related fungi	Molecules (Basel, Switzerland)
22594942	20120601	Unprecedented 'In Water' imidazole carbonylation: paradigm shift for preparation of urea and carbamate	Organic letters
22545574	20120516	A high-symmetry coordination cage from 38- or 62-component self-assembly	Journal of the American Chemical Society
21375352	20110509	Syntheses of aliphatic polycarbonates from 2'-deoxyribonucleosides	Biomacromolecules
21686155	20110101	Conformationally constrained histidines in the design of peptidomimetics: strategies for the χ-space control	International journal of molecular sciences

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GHS Hazard Statement:	H315 (97.96%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	74.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	96.032362755
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	96.032362755
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1