1-Piperazinecarboxylicacid, 4-[(3-aminophenyl)methyl]-, 1,1-dimethylethyl ester supplier

Name
TERT-BUTYL 4-(3-AMINOBENZYL)PIPERAZINE-1-CARBOXYLATE
EINECS
CAS No. 361345-40-6
Article Data1
CAS DataBase
Density 1.136 g/cm³
Solubility
Melting Point 107 °C
Formula C₁₆H₂₅N₃O₂
Boiling Point 416.6 °C at 760 mmHg
Molecular Weight 291.393
Flash Point 205.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols C
Synonyms tert-Butyl4-(3-aminobenzyl)piperazine-1-carboxylate;1-Piperazinecarboxylic acid, 4-[(3-aminophenyl)methyl]-, 1,1-dimethylethyl ester;1-Boc-4-(3-Aminobenzyl)piperazine;
PSA 58.80000
LogP 2.77850

1-Piperazinecarboxylicacid, 4-[(3-aminophenyl)methyl]-, 1,1-dimethylethyl ester Specification

The 1-Piperazinecarboxylicacid, 4-[(3-aminophenyl)methyl]-, 1,1-dimethylethyl ester, with the CAS registry number 361345-40-6, has the systematic name of tert-butyl 4-(3-aminobenzyl)piperazine-1-carboxylate. It is a kind of corrosive chemical, and the molecular formula of the chemical is C₁₆H₂₅N₃O₂.

The characteristics of 1-Piperazinecarboxylicacid, 4-[(3-aminophenyl)methyl]-, 1,1-dimethylethyl ester are as followings: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 1.2; (5)ACD/BCF (pH 5.5): 2.04; (6)ACD/BCF (pH 7.4): 4.75; (7)ACD/KOC (pH 5.5): 45.37; (8)ACD/KOC (pH 7.4): 105.64; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 36.02 Å²; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 83.79 cm³; (15)Molar Volume: 256.3 cm³; (16)Polarizability: 33.21×10^-24cm³; (17)Surface Tension: 48.7 dyne/cm; (18)Density: 1.136 g/cm³; (19)Flash Point: 205.7 °C; (20)Enthalpy of Vaporization: 66.98 kJ/mol; (21)Boiling Point: 416.6 °C at 760 mmHg; (22)Vapour Pressure: 3.79E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2CCN(Cc1cc(N)ccc1)CC2
(2)InChI: InChI=1/C16H25N3O2/c1-16(2,3)21-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(17)11-13/h4-6,11H,7-10,12,17H2,1-3H3
(3)InChIKey: VKSINZNBWVJILC-UHFFFAOYAT

Product Name

TERT-BUTYL 4-(3-AMINOBENZYL)PIPERAZINE-1-CARBOXYLATE

1-Piperazinecarboxylicacid, 4-[(3-aminophenyl)methyl]-, 1,1-dimethylethyl ester Specification

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