Di-tert-butyl 2-isocyanosuccinate - CAS 1027757-05-6

Catalog:	BB000945
Product Name:	Di-tert-butyl 2-isocyanosuccinate
CAS:	1027757-05-6
Synonyms:	ditert-butyl 2-isocyanobutanedioate

Technical Data

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Computed Properties

IUPAC Name:	ditert-butyl 2-isocyanobutanedioate
Description:	Di-tert-butyl 2-isocyanosuccinate (CAS# 1027757-05-6 ) is a useful research chemical.
Molecular Weight:	255.31
Molecular Formula:	C13H21NO4
Canonical SMILES:	CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)[N+]#[C-]
InChI:	InChI=1S/C13H21NO4/c1-12(2,3)17-10(15)8-9(14-7)11(16)18-13(4,5)6/h9H,8H2,1-6H3
InChI Key:	JNMQDAODIJHZRX-UHFFFAOYSA-N
Purity:	95 %
LogP:	1.57850

Publication Number	Title	Priority Date
CA-2967750-A1	Solid phase synthesis of cyclic amino acid molecules	20141119
EP-3221335-A1	Solid phase synthesis of cyclic amino acid molecules	20141119
US-2017320908-A1	Solid phase synthesis of cyclic amino acid molecules	20141119
WO-2016079682-A1	Solid phase synthesis of cyclic amino acid molecules	20141119
US-2014296354-A1	Synthesis of peptoid-based small molecular gelators from multiple component reactions	20130401

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Related Functional Groups

Nitrogen Compounds

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[2241982-86-3]
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[1354706-05-0]
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[7492-88-8]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	365
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	255.14705815
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	255.14705815
Rotatable Bond Count:	7
Topological Polar Surface Area:	57
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8