Methyl malonate monoamide - CAS 51513-29-2

Catalog:	BB027466
Product Name:	Methyl malonate monoamide
CAS:	51513-29-2
Synonyms:	methyl 3-amino-3-oxopropanoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-amino-3-oxopropanoate
Description:	Methyl malonate monoamide (CAS# 51513-29-2) is a useful research chemical.
Molecular Weight:	117.10
Molecular Formula:	C4H7NO3
Canonical SMILES:	COC(=O)CC(=O)N
InChI:	InChI=1S/C4H7NO3/c1-8-4(7)2-3(5)6/h2H2,1H3,(H2,5,6)
InChI Key:	LSNSJCKGQREPDW-UHFFFAOYSA-N
Boiling Point:	263.7 ℃ at 760 mmHg
Melting Point:	39-44 ℃
Purity:	95 %
Density:	1.184 g/cm³
Appearance:	White solid
MDL:	MFCD00674533
LogP:	-0.26490

Publication Number	Title	Priority Date
CN-112226052-A	High-barrier modified polyester and preparation method thereof	20201014
JP-2021506868-A	Macrocyclic molecule as a PDE1 inhibitor	20171220
JP-2021506775-A	Combination therapy with administration of 1H-pyrazolo [4,3-B] pyridine	20171214
JP-2021506780-A	Combination therapy with administration of 1H-pyrazolo [4,3-B] pyridine	20171214
WO-2019096677-A1	Microbiological process for the preparation of amides	20171114

PMID	Publication Date	Title	Journal
18393543	20080508	Tautomeric and conformational properties of malonamic acid methyl ester, NH2C(O)-CH2-C(O)OCH3: electron diffraction and quantum chemical study	The journal of physical chemistry. A

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Complexity:	110
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	117.042593085
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	117.042593085
Rotatable Bond Count:	3
Topological Polar Surface Area:	69.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1