-
Name
TERT-BUTYL 4-[3-(HYDROXYMETHYL)BENZYL]TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATE
- EINECS
- CAS No. 500013-39-8
- Density 1.143 g/cm3
- Solubility
- Melting Point
- Formula C17H26N2O3
- Boiling Point 426.7 °C at 760 mmHg
- Molecular Weight 306.405
- Flash Point 211.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
-
Hazard Symbols
C
- Synonyms Tert-butyl 4-[3-(hydroxymethyl)benzyl]piperazine-1-carboxylate;
- PSA 53.01000
- LogP 2.10740
1-Piperazinecarboxylicacid, 4-[[3-(hydroxymethyl)phenyl]methyl]-, 1,1-dimethylethyl ester Specification
The 1-Piperazinecarboxylicacid, 4-[[3-(hydroxymethyl)phenyl]methyl]-, 1,1-dimethylethyl ester, with the CAS registry number 500013-39-8, is also known as Tert-butyl 4-[3-(hydroxymethyl)benzyl]piperazine-1-carboxylate. This chemical's molecular formula is C17H26N2O3 and molecular weight is 306.3999. What's more, it should be stored in condition of dry and cold. When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contact.
Physical properties about 1-Piperazinecarboxylicacid, 4-[[3-(hydroxymethyl)phenyl]methyl]-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 1.30; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 3.16; (6)ACD/BCF (pH 7.4): 5.68; (7)ACD/KOC (pH 5.5): 67; (8)ACD/KOC (pH 7.4): 120.26; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 42.01 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 86.01 cm3; (15)Molar Volume: 267.8 cm3; (16)Polarizability: 34.09×10-24 cm3; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.143 g/cm3; (19)Flash Point: 211.8 °C; (20)Enthalpy of Vaporization: 71.84 kJ/mol; (21)Boiling Point: 426.7 °C at 760 mmHg; (22)Vapour Pressure: 4.86E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N2CCN(Cc1cc(ccc1)CO)CC2
(2) InChI: InChI=1/C17H26N2O3/c1-17(2,3)22-16(21)19-9-7-18(8-10-19)12-14-5-4-6-15(11-14)13-20/h4-6,11,20H,7-10,12-13H2,1-3H3
(3) InChIKey: SVXAVOKCPICEEL-UHFFFAOYAW
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