N-(tert-Butoxycarbonyl)-2-aminoacetonitrile - CAS 85363-04-8

Name: N-(tert-Butoxycarbonyl)-2-aminoacetonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB037596
Product Name:	N-(tert-Butoxycarbonyl)-2-aminoacetonitrile
CAS:	85363-04-8
Synonyms:	tert-butyl N-(cyanomethyl)carbamate

Technical Data

IUPAC Name:	tert-butyl N-(cyanomethyl)carbamate
Description:	N-(tert-Butoxycarbonyl)-2-aminoacetonitrile (CAS# 85363-04-8) is used as a reagent in various organic reactions. For example, in the synthesis of Carbapenem CP0569 which shows potent antibacterial activity against Gram-positive and Gram-negative bacteria. N-Boc-2-aminoacetonitrile is also used as a reagent in the preparation of tripeptides as possible inhibitors of parasite glutathionylspermidine synthetase (GspS).
Molecular Weight:	156.18
Molecular Formula:	C7H12N2O2
Canonical SMILES:	CC(C)(C)OC(=O)NCC#N
InChI:	InChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)9-5-4-8/h5H2,1-3H3,(H,9,10)
InChI Key:	SMZKPZXYDDZDJG-UHFFFAOYSA-N
Boiling Point:	186 °C
MDL:	MFCD00239390
LogP:	1.42558

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

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TW-202024060-A	Fused ring compounds	20181109
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US-2018282331-A1	7-Oxo -6-(sulfooxy)- 1,6-diazabicyclo [3.2.1] octane containing compounds and their use in treatment of bacterial infections (changed by PCT to: 7-OXO -6-(SULFOOXY)- 1,6-DIAZABICYCLO [3.2.1] OCTANE CONTAINING COMPOUNDS AND THEIR USE IN TREATMENT OF BACTERIAL INFECTIONS	20151109

Complexity:	184
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.089877630
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	156.089877630
Rotatable Bond Count:	3
Topological Polar Surface Area:	62.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7