CAS No.149716-79-0,(S)-N-Boc-pyrrolidin-2-ylboronic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	149716-79-0
Name:	(S)-N-Boc-pyrrolidin-2-ylboronic acid
Article Data:	3

Formula:	C₉H₁₈BNO₄
Molecular Weight:	215.057
Synonyms:	1-Pyrrolidinecarboxylic acid, 2-borono-, 1-(1,1-dimethylethyl) ester, (S)- (9CI);
Density:	1.15 g/cm³
Boiling Point:	349.226 °C at 760 mmHg
Flash Point:	165.006 °C
PSA:	70.00000
LogP:	0.75570

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Specification

The (S)-N-Boc-pyrrolidin-2-ylboronic acid, with the CAS registry number 149716-79-0, is also known as 1-Pyrrolidinecarboxylic acid, 2-borono-, 1-(1,1-dimethylethyl) ester, (2S)-. This chemical's molecular formula is C₉H₁₈BNO₄ and molecular weight is 215.05. What's more, its systematic name is [(2S)-1-tert-butoxycarbonylpyrrolidin-2-yl]boronic acid.

Physical properties of (S)-N-Boc-pyrrolidin-2-ylboronic acid are: (1)ACD/LogP: 0.928; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 0.93; (5)ACD/BCF (pH 5.5): 2.99; (6)ACD/BCF (pH 7.4): 2.98; (7)ACD/KOC (pH 5.5): 76.14; (8)ACD/KOC (pH 7.4): 75.92; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 70 Å²; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 53.935 cm³; (15)Molar Volume: 186.963 cm³; (16)Polarizability: 21.382×10^-24cm³; (17)Surface Tension: 41.7 dyne/cm; (18)Density: 1.15 g/cm³; (19)Flash Point: 165.006 °C; (20)Enthalpy of Vaporization: 68.75 kJ/mol; (21)Boiling Point: 349.226 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B([C@H]1CCCN1C(=O)OC(C)(C)C)(O)O
(2)Std. InChI: InChI=1S/C9H18BNO4/c1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h7,13-14H,4-6H2,1-3H3/t7-/m1/s1
(3)Std. InChIKey: UIIUYLRUCQCTST-SSDOTTSWSA-N