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Methyl 2-(2-Chloro-1-iminoethyl)hydrazinecarboxylate

Methyl 2-(2-Chloro-1-iminoethyl)hydrazinecarboxylate - CAS 155742-64-6

Catalog:	BB011154
Product Name:	Methyl 2-(2-Chloro-1-iminoethyl)hydrazinecarboxylate
CAS:	155742-64-6
Synonyms:	N-[(Z)-(1-amino-2-chloroethylidene)amino]carbamic acid methyl ester; methyl N-[(Z)-(1-amino-2-chloroethylidene)amino]carbamate

Technical Data

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Computed Properties

IUPAC Name:	methyl N-[(Z)-(1-amino-2-chloroethylidene)amino]carbamate
Description:	Methyl 2-(2-Chloro-1-iminoethyl)hydrazinecarboxylate (CAS# 155742-64-6) is useful for preparing the intermediate of Fosaprepitant.
Molecular Weight:	165.58
Molecular Formula:	C4H8ClN3O2
Canonical SMILES:	COC(=O)NN=C(CCl)N
InChI:	InChI=1S/C4H8ClN3O2/c1-10-4(9)8-7-3(6)2-5/h2H2,1H3,(H2,6,7)(H,8,9)
InChI Key:	JAIGTTPBXVVFPN-UHFFFAOYSA-N
MDL:	MFCD09840880
LogP:	0.94460

Publication Number	Title	Priority Date
US-2011094321-A1	Preparation of aprepitant	20051006
US-2005215786-A1	Process for 5-[[2(r)-[1(r)-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3(s)-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3h-1,,2,4-triazol-3-one	20020418
US-7847095-B2	Process for 5-[[2(r)-[1(r)-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3(s)-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3h-1.,2,4-triazol-3-one	20020418
US-2003109564-A1	Novel non-imidazole compounds	20010313
US-2005113383-A1	Novel non-imidazole compounds	20010313

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P201, P202, P264, P270, P273, P280, P281, P301+P312, P302+P352, P308+P313, P321, P330, P332+P313, P362, P405, and P501
Signal Word:	Warning

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	165.0305042
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	165.0305042
Rotatable Bond Count:	3
Topological Polar Surface Area:	76.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0