ChemicalBook CAS DataBase List 112275-50-0

112275-50-0

Name	1-Boc-hexahydro-1,4-diazepine
CAS	112275-50-0
EINECS(EC#)	628-955-4
Molecular Formula	C10H20N2O2
MDL Number	MFCD00276987
Molecular Weight	200.28
MOL File	112275-50-0.mol

Synonyms

[1,4]DIAZEPANE-1-CARBOXYLIC ACID TERT-BUTYL ESTER 1-BOC-1,4-DIAZEPANE 1-BOC-HEXAHYDRO-1,4-DIAZEPINE 1-BOC-HOMOPIPERAZINE 1-(TERT-BUTOXYCARBONYL)HOMOPIPERAZINE BOC-HOMOPIPERAZINE BOC-HOPAZ BOC-HOPIZ BUTTPARK 27\08-71 HPBOC N-(T-BUTYLOXYCARBONYL)-HOMOPIPERAZINE N-(TERT-BUTOXYCARBONYL)HOMOPIPERAZINE N-(TERT-BUTYLOXYCARBONYL)-HOMOPIPERAZINE TERT-BUTYL 1,4-DIAZEPANE-1-CARBOXYLATE TERT-BUTYL 1-HOMOPIPERAZINECARBOXYLATE TERT-BUTYL HOMOPIPERAZINE-1-CARBOXYLATE 1-(tert-Butoxycarbonyl)homopiperazine~tert-Butyl hexahydro-1,4-diazepine-1-carboxylate Tert-butylhexahydro-1,4-diazepine-1-carboxylate N-TERT-BUTYL-1-HOMOPIPERAZINE CARBOXYLATE 1-BOC-HOMOPIPERAZINE 98%

Chemical Properties

Melting point	143.4 °C
Boiling point	95-110 °C0.5 mm Hg(lit.)
density	1.016 g/mL at 20 °C(lit.)
refractive index	n20/D 1.471(lit.)
Fp	>230 °F
storage temp.	Keep Cold
form	Liquid
pka	10.45±0.20(Predicted)
color	Colorless to yellow
Specific Gravity	1.016
Water Solubility	Not miscible or difficult to mix in water.
Sensitive	Air Sensitive
Detection Methods	GC,NMR,MS
BRN	7581789
InChI	InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3
InChIKey	WDPWEXWMQDRXAL-UHFFFAOYSA-N
SMILES	N1(C(OC(C)(C)C)=O)CCCNCC1
CAS DataBase Reference	112275-50-0(CAS DataBase Reference)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H315-H319-H335
Precautionary statements	P261-P264-P271-P280-P302+P352-P305+P351+P338
Hazard Codes	Xi
Risk Statements	R36/37/38:Irritating to eyes, respiratory system and skin . less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36:Wear suitable protective clothing . less more
RIDADR	2735
WGK Germany	3
F	10-34
Hazard Note	Irritant
HazardClass	8
HazardClass	IRRITANT, KEEP COLD
HS Code	29339900
Storage Class	10 - Combustible liquids
Hazard Classifications	Eye Irrit. 2 Skin Irrit. 2 STOT SE 3

Raw materials And Preparation Products

Hazard Information

Chemical Properties

Colorless to yellow liquid

Uses

1-Boc-hexahydro-1,4-diazepine is a diazepine derivative used in the preparation of pharmaceutical compounds such as histamine H3-receptor antagonists and dipeptidyl peptidase IV (DPP-IV) inhibitors.

Application

1-Boc-homopiperazine is used in synthesis of potent anticoagulant. It is also used to produce 4-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)-[1,4]diazepane-1-carboxylic acid tert-butyl ester by reaction with 11-bromo-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline.

General Description

1-Boc-hexahydro-1,4-diazepine is an N-boc protected homopiperazine. Its enthalpy of vaporization at boiling point (558.15K) is 49.498kjoule/mol.

Synthesis

To a solution of di-tert-butyldicarbonate (2.201 g, 9.780 mmol) in acetic acid (9.8 mL), a solution of 1,4-diazepane (1.0 g, 9.780 mmol) in acetic acid (9.8 mL) is added at room temperature. After 24 hours, water is added and the pH is adjusted to 10 using 10% NaOH. The aqueous phase is then extracted with dichloromethane (2 x 15 mL). The organic phase is dried and the solvent is evaporated to obtain tert-butyl 1,4-diazepane-1-carboxylate (1-Boc-hexahydro-1,4-diazepine) with a yield of 90.0%.

Precautions

Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Store under inert gas. It is sensitive to air.

References

Synthesis and biological activity of novel 1,4-diazepane derivatives as factor Xa inhibitor with potent anticoagulant and antithrombotic activity. Bioorganic &Medicinal Chemistry. 2004, 12 (9), 2179-2191.
Discovery and structure-activity relationship of thienopyridine derivatives as bone anabolic agents. Bioorganic & medicinal chemistry. 2013, 21 (7), 1628-1642.

Spectrum Detail

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