Di-tert-butyl (azanediylbis(ethane-2,1-diyl))dicarbamate - CAS 117499-16-8

Name: Di-tert-butyl (azanediylbis(ethane-2,1-diyl))dicarbamate
Brand: BOC Sciences
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Catalog:	BB054147
Product Name:	Di-tert-butyl (azanediylbis(ethane-2,1-diyl))dicarbamate
CAS:	117499-16-8
Synonyms:	10-oxa-2,5,8-triazadodecanoic acid, 11,11-dimethyl-9-oxo-, 1,1-dimethylethyl ester; 1,7-Bis-Boc-1,4,7-triazaheptane; N,N-bis(2-(tert-butoxycarbonylamino)ethyl)amine; Iminobisethylenebis(carbamic acid tert-butyl) ester; di-tert-butyl [iminobis(2,1-ethanediyl)]biscarbamate; [2-(2-tert-Butoxycarbonylamino-ethylamino)-ethyl]-carbamic acid tert-butyl ester; tert-butyl N-{2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]ethyl}carbamate; 11,11-Dimethyl-9-oxo-10-oxa-2,5,8-triazadodecanoic Acid 1,1-Dimethylethyl Ester; Bis[2-(tert-butoxycarbonylamino)ethyl]amine; N,N''-Bis(tert-butoxycarbonyl)diethylenetriamine

Technical Data

IUPAC Name:	tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]carbamate
Description:	Di-tert-butyl (azanediylbis(ethane-2,1-diyl))dicarbamate is used to prepare bifunctional chelators, which are used to synthesize monoclonal antibody conjugations for tumor targeting.
Molecular Weight:	303.40
Molecular Formula:	C14H29N3O4
Canonical SMILES:	CC(C)(C)OC(=O)NCCNCCNC(=O)OC(C)(C)C
InChI:	InChI=1S/C14H29N3O4/c1-13(2,3)20-11(18)16-9-7-15-8-10-17-12(19)21-14(4,5)6/h15H,7-10H2,1-6H3,(H,16,18)(H,17,19)
InChI Key:	KNORWRWRHNHJAV-UHFFFAOYSA-N
Boiling Point:	440.5±30.0°C (Predicted)
Melting Point:	68-70°C
Purity:	≥95%
Density:	1.035±0.06 g/cm3 (Predicted)
Solubility:	Soluble in Chloroform (Slightly), Ethyl Acetate (Slightly)
Appearance:	White to Off-white Solid
Storage:	Store at 2-8°C

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]; H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	300
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	303.21580641
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	303.21580641
Rotatable Bond Count:	10
Topological Polar Surface Area:	88.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2