5-Methylpyrrole-2-carbaldehyde - CAS 1192-79-6

Catalog:	BB004450
Product Name:	5-Methylpyrrole-2-carbaldehyde
CAS:	1192-79-6
Synonyms:	5-methyl-1H-pyrrole-2-carboxaldehyde; 5-methyl-1H-pyrrole-2-carbaldehyde

Technical Data

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Computed Properties

IUPAC Name:	5-methyl-1H-pyrrole-2-carbaldehyde
Description:	5-Methylpyrrole-2-carbaldehyde (CAS# 1192-79-6) is a useful research chemical.
Molecular Weight:	109.13
Molecular Formula:	C6H7NO
Canonical SMILES:	CC1=CC=C(N1)C=O
InChI:	InChI=1S/C6H7NO/c1-5-2-3-6(4-8)7-5/h2-4,7H,1H3
InChI Key:	LFWLUDLUCDRDAF-UHFFFAOYSA-N
Boiling Point:	226.1 °C at 760 mmHg
Density:	1.14 g/cm³
Appearance:	Solid
MDL:	MFCD08236773
LogP:	1.13560

Publication Number	Title	Priority Date
JP-6945096-B1	Adsorbent replacement method and fuel cell system	20210416
US-2020392153-A1	Substituted eneoxindoles and uses thereof	20190523
WO-2020237025-A1	Substituted exo-methylene-oxindoles which are hpk1/map4k1 inhibitors	20190523
CN-111560090-A	Photoresponsive polymer material, adhesive, toner and image forming method	20190214
EP-3696200-A1	Photoresponsive high-molecular weight material, adhesive, toner, and image forming method	20190214

PMID	Publication Date	Title	Journal
17580964	20070717	Chemoenzymatic formation of novel aminocoumarin antibiotics by the enzymes CouN1 and CouN7	Biochemistry
16834331	20060718	Installation of the pyrrolyl-2-carboxyl pharmacophore by CouN1 and CouN7 in the late biosynthetic steps of the aminocoumarin antibiotics clorobiocin and coumermycin A1	Biochemistry
15977275	20050801	Metabolic engineering of aminocoumarins: inactivation of the methyltransferase gene cloP and generation of new clorobiocin derivatives in a heterologous host	Chembiochem : a European journal of chemical biology

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Carbonyl Compounds

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	92.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	109.052763847
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	109.052763847
Rotatable Bond Count:	1
Topological Polar Surface Area:	32.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9