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1-Piperazinecarboxylicacid, 4-(phenylmethyl)-, 1,1-dimethylethyl ester (57260-70-5)

Identification
Name:1-Piperazinecarboxylicacid, 4-(phenylmethyl)-, 1,1-dimethylethyl ester
Synonyms:1-(tert-Butoxycarbonyl)-4-(phenylmethyl)piperazine;1-(tert-Butyloxycarbonyl)-4-benzylpiperazine;4-Benzylpiperazine-1-carboxylicacid tert-butyl ester;tert-Butyl 4-benzyl-1-piperazinecarboxylate;
CAS:57260-70-5
Molecular Formula: C16H24N2O2
Molecular Weight: 276.37
InChI: InChI=1/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
Molecular Structure: (C16H24N2O2) 1-(tert-Butoxycarbonyl)-4-(phenylmethyl)piperazine;1-(tert-Butyloxycarbonyl)-4-benzylpiperazine;4-Be...
Properties
Flash Point: 173.1°C
Boiling Point: 362.5°Cat760mmHg
Density:1.087g/cm3
Refractive index:1.538
Appearance:solid
Specification:

The IUPAC name of 1-Boc-(4-benzyl)piperazine is tert-butyl 4-benzylpiperazine-1-carboxylate. With the CAS registry number 57260-70-5, it is also named as 1-Benzyl-4-(tert-butoxycarbonyl)piperazine. The product's categories are Piperaizine, API intermediates, Building Blocks, Heterocyclic Building Blocks and Piperazine, it should be sealed in storage containers and stored in cool and dry place. In addition, it is solid, its molecular formula is C16H24N2O2 and molecular weight is 276.37.

The other characteristics of 1-Boc-(4-benzyl)piperazine can be summarized as: (1)ACD/LogP: 2.48 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.17 ; (4)ACD/LogD (pH 7.4): 2.48 ; (5)ACD/BCF (pH 5.5): 22.1 ; (6)ACD/BCF (pH 7.4): 44.91 ; (7)ACD/KOC (pH 5.5): 259.92 ; (8)ACD/KOC (pH 7.4): 528.12 ; (9)H bond acceptors: 4 ; (10)H bond donors: 0 ; (11)Freely Rotating Bonds: 4 ; (12)Index of Refraction: 1.538 ; (13)Molar Refractivity: 79.56 cm3 ; (14)Molar Volume: 254 cm3 ; (15)Surface Tension: 42.6 dyne/cm ; (16)Density: 1.087 g/cm3 ; (17)Flash Point: 173.1 °C ; (18)Melting point: 71-73 °C ; (19)Enthalpy of Vaporization: 60.85 kJ/mol ; (20)Boiling Point: 362.5 °C at 760 mmHg ; (21)Vapour Pressure: 1.92E-05 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
1-Boc-(4-benzyl)piperazine is irritating to eyes, respiratory system and skin. So you should wear suitable gloves and eye/face protection when use it. Moreover, in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OC(C)(C)C)N2CCN(Cc1ccccc1)CC2;
(2)InChI:InChI=1/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3;
(3)InChIKey:GVHSMUYEAWMYLM-UHFFFAOYAU;
(4)Std. InChI:InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3;
(5)Std. InChIKey:GVHSMUYEAWMYLM-UHFFFAOYSA-N.

Flash Point: 173.1°C
Safety Data
Hazard Symbols Xi:Irritant
 

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