Methyl 2-Iodoacetate - CAS 5199-50-8

Catalog:	BB027677
Product Name:	Methyl 2-Iodoacetate
CAS:	5199-50-8
Synonyms:	2-iodoacetic acid methyl ester; methyl 2-iodoacetate

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Computed Properties

IUPAC Name:	methyl 2-iodoacetate
Description:	Methyl 2-Iodoacetate (CAS# 5199-50-8) is used as a reagent in the diastereoselective total synthesis of the marine steroidal alkaloid (±)-Cortistatin J.
Molecular Weight:	199.98
Molecular Formula:	C3H5IO2
Canonical SMILES:	COC(=O)CI
InChI:	InChI=1S/C3H5IO2/c1-6-3(5)2-4/h2H2,1H3
InChI Key:	YDGMIJCIBXSCQR-UHFFFAOYSA-N
LogP:	0.59440

Publication Number	Title	Priority Date
CN-113461591-A	Preparation method of precursor raw material Pht-AEEA-AEEA for side chain of Somalutide	20210812
CN-112961113-A	Preparation method of ambroxol hydrochloride impurity	20200414
JP-2021100996-A	Block copolymers, resin compositions and adhesive films	20191224
JP-2021095351-A	Acetic acid production method and acetic acid production equipment	20191216
JP-2021095440-A	Resin compositions, stretchable conductors, electronic devices and adhesive films	20191213

PMID	Publication Date	Title	Journal
21617772	20110101	The gramine route to pyrido[4,3-b]indol-3-ones - identification of a new cytotoxic lead	Scientia pharmaceutica
16359914	20060301	Conformational preferences and orbital interactions for methyl haloacetates	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
11606136	20011025	Design, synthesis, and biological evaluation of novel nucleoside and nucleotide analogues as agents against DNA viruses and/or retroviruses	Journal of medicinal chemistry

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Carbonyl Compounds

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P310, P303+P361+P353, P305+P351+P338, P310, P321, P330, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	52.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	199.93343
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	199.93343
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8