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BOC-GUANIDINE

BOC-GUANIDINE structure

CAS No:
219511-71-4
Formula:
C6H13N3O2
Chemical Name:
BOC-GUANIDINE
Synonyms:
BOC-GUANIDINE;N-BOC-GUANIDINE;Carbamic acid, (aminoiminomethyl)-, 1,1-dimethylethyl ester (9CI);tert-Butyl N-(aminoiminomethyl)carbamate;tert-butyl N-(diaMinoMethylidene)carbaMate;(Aminoiminomethyl)carbamic acid tert-butyl ester;tert-Butoxycarbonylguanidine;tert-butyl N-carbaMiMidoylcarbaMate
Categories:
Chemical Reagents > Organic Reagents

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Description

White to almost white cyrstals

BOC-GUANIDINE Basic Attributes

Molecular Weight：

159.19

Exact Mass：

159.10100

DSSTox ID：

DTXSID20464004

HScode：

29252900

Characteristics

PSA：

90.7

XLogP3：

0.6

Appearance：

White Powder

Density：

1.18 g/cm3

Melting Point：

170-175℃

Boiling Point：

259°C at 760 mmHg

Flash Point：

110.4ºC

Refractive Index：

1.498

Water Solubility：

Soluble in most alcohols, esters (e.g., ethyl acetate), ketones (e.g., acetone), acetonitrile, and dichloromethane. Not soluble in diethyl ether and hexane.

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

safety instructions：

36-60

Marks：

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 40 companies from 2 notifications to the ECHA C&L Inventory.

BOC-GUANIDINE Use and Manufacturing

a) BOC-guanidine BOC-guanidine was synthesised in accordance with Ando et al., Tetrahedron (2010), 66(32), 6224-6237: 22.93 g (0.24 mol) of guanidinium chloride are added to the solution of 19.2 g (0.48 mol) of sodium hydroxide pellets in 50 ml of water at 0° C. The solution is left to stir for 10 min., a solution of 13.1 g (60 mmol) of di-tert-butyl dicarbonate in 150 ml of acetone is then added in one portion at 0° C., and the reaction mixture is then left to stir at room temperature for 15 hours. The acetone is subsequently stripped off in vacuo, and the aqueous mixture is extracted twice with 50 ml of ethyl acetate. The combined organic phases are washed with 50 ml of saturated sodium chloride solution and dried over sodium sulfate. After the solvent has been stripped off, the residue is recrystallised from ethyl acetate/n-heptane, giving 8.7 g (91percent) of BOC-guanidine as white crystals. EI−MS (M+): 159Example 6

Computed Properties

Molecular Weight:159.19
XLogP3:0.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:159.100776666
Monoisotopic Mass:159.100776666
Topological Polar Surface Area:90.7
Heavy Atom Count:11
Complexity:177
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Boc-Guanidine

CAS No.: 219511-71-4

Content: 99.00%

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