Methyl 4-[1-(Boc-amino)ethyl]benzoate - CAS 1211572-02-9

Name: Methyl 4-[1-(Boc-amino)ethyl]benzoate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB005079
Product Name:	Methyl 4-[1-(Boc-amino)ethyl]benzoate
CAS:	1211572-02-9
Synonyms:	4-[1-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]ethyl]benzoic acid methyl ester; methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

Technical Data

IUPAC Name:	methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
Description:	Methyl 4-[1-(Boc-amino)ethyl]benzoate (CAS# 1211572-02-9) is used as a reactant in the preparation of sulfonylaminomethyl five-membered heterocyclic carboxamides as bradykinin B1 antagonists useful in treatment and prevention of diseases.
Molecular Weight:	279.33
Molecular Formula:	C15H21NO4
Canonical SMILES:	CC(C1=CC=C(C=C1)C(=O)OC)NC(=O)OC(C)(C)C
InChI:	InChI=1S/C15H21NO4/c1-10(16-14(18)20-15(2,3)4)11-6-8-12(9-7-11)13(17)19-5/h6-10H,1-5H3,(H,16,18)
InChI Key:	LFNXGVQOIUBOOG-UHFFFAOYSA-N
Storage:	Sealed in dry, Room Temperature
LogP:	3.44980

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Complexity:	340
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	279.14705815
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	279.14705815
Rotatable Bond Count:	6
Topological Polar Surface Area:	64.6
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7