1H-Pyrrole-3-carbaldehyde - CAS 7126-39-8

Name: 1H-Pyrrole-3-carbaldehyde
Brand: BOC Sciences
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Catalog:	BB034339
Product Name:	1H-Pyrrole-3-carbaldehyde
CAS:	7126-39-8
Synonyms:	1H-pyrrole-3-carboxaldehyde; 1H-pyrrole-3-carbaldehyde

Technical Data

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Computed Properties

IUPAC Name:	1H-pyrrole-3-carbaldehyde
Description:	1H-Pyrrole-3-carbaldehyde (CAS# 7126-39-8) is used as a starting material in the synthesis of the macrotricyclic part of roseophilin, a novel cytotoxic antibiotic.
Molecular Weight:	95.10
Molecular Formula:	C5H5NO
Canonical SMILES:	C1=CNC=C1C=O
InChI:	InChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H
InChI Key:	CHNYVNOFAWYUEG-UHFFFAOYSA-N
Boiling Point:	238.3 °C at 760 mmHg
Density:	1.197 g/cm³
MDL:	MFCD03426733
LogP:	0.82720

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[1431966-64-1]C10H17ClN2O2S
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[957292-12-5]C8H10N2O2
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[2168559-63-3]C8H10ClNO2
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride

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GHS Hazard Statement:	H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113149996-A	Polycyclic amide derivative serving as CDK9 inhibitor, and preparation method and application thereof	20200512
US-2021070774-A1	Penam derivatives for treating bacterial infections	20190911
US-11040987-B2	Penam derivatives for treating bacterial infections	20190911
WO-2021017795-A1	Î±,Î²-UNSATURATED KETONE DERIVATIVE, PREPARATION METHOD AND USE AS MEDICINE	20190726
TW-202106761-A	Phenolic functionalized polyimides and compositions thereof	20190426

PMID	Publication Date	Title	Journal
22395402	20120306	Submerged fermentation of the edible mushroom Pleurotus ostreatus in a batch stirred tank bioreactor as a promising alternative for the effective production of bioactive metabolites	Molecules (Basel, Switzerland)
21888319	20111103	A combined experimental and computational thermodynamic study of the isomers of pyrrolecarboxaldehyde and 1-methyl- pyrrolecarboxaldehyde	The journal of physical chemistry. B

Complexity:	72.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	95.037113783
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	95.037113783
Rotatable Bond Count:	1
Topological Polar Surface Area:	32.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2