1-N-Boc-pyrrolidin-2-ylboronic acid supplier

Name
2-Borono-1-pyrrolidinecarboxylicacid1-(1,1-dimethylethyl)ester
EINECS
CAS No. 149682-75-7
Article Data8
CAS DataBase
Density 1.15 g/cm³
Solubility
Melting Point
Formula C₉H₁₈BNO₄
Boiling Point 349.226 °C at 760 mmHg
Molecular Weight 215.057
Flash Point 165.006 °C
Transport Information
Appearance
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Risk Codes
Molecular Structure
Hazard Symbols
Synonyms NT 0187;[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]boronic acid;1-pyrrolidinecarboxylic acid, 2-borono-, 1,1-dimethylethyl ester;[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]boronic acid;1-Pyrrolidinecarboxylic acid, 2-borono-, 1-(1,1-dimethylethyl) ester;
PSA 70.00000
LogP 0.75570

1-N-Boc-pyrrolidin-2-ylboronic acid Specification

The 1-N-Boc-pyrrolidin-2-ylboronic acid, with the CAS registry number 149682-75-7, has the systematic name of [1-(tert-butoxycarbonyl)pyrrolidin-2-yl]boronic acid. And it is also called 1-pyrrolidinecarboxylic acid, 2-borono-, 1,1-dimethylethyl ester. The molecular formula of the chemical is C₉H₁₈BNO₄.

The characteristics of 1-N-Boc-pyrrolidin-2-ylboronic acid are as followings: (1)ACD/LogP: 0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.68; (4)ACD/LogD (pH 7.4): 0.68; (5)ACD/BCF (pH 5.5): 1.95; (6)ACD/BCF (pH 7.4): 1.94; (7)ACD/KOC (pH 5.5): 56.04; (8)ACD/KOC (pH 7.4): 55.88; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 48 Å²; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 53.93 cm³; (15)Molar Volume: 186.9 cm³; (16)Polarizability: 21.38×10^-24cm³; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.15 g/cm³; (19)Flash Point: 165 °C; (20)Enthalpy of Vaporization: 68.75 kJ/mol; (21)Boiling Point: 349.2 °C at 760 mmHg; (22)Vapour Pressure: 2.89E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1CCCC1B(O)O
(2)InChI: InChI=1/C9H18BNO4/c1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h7,13-14H,4-6H2,1-3H3
(3)InChIKey: UIIUYLRUCQCTST-UHFFFAOYAJ

Product Name

2-Borono-1-pyrrolidinecarboxylicacid1-(1,1-dimethylethyl)ester

1-N-Boc-pyrrolidin-2-ylboronic acid Specification

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