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852331-49-8

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Basic Information
CAS No.: 852331-49-8
Name: Vildagliptin-Boronic Acid
Molecular Structure:
Molecular Structure of 852331-49-8 (Vildagliptin-Boronic Acid)
Formula: C16H27BN2O4
Molecular Weight: 322.21
Synonyms: Boronicacid, [(2R)-1-[[(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)amino]acetyl]-2-pyrrolidinyl]-(9CI);
Density: 1.315 g/cm3
Boiling Point: 566.005 °C at 760 mmHg
Flash Point: 296.11 °C
PSA: 93.03000
LogP: 0.41140
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Specification

The Vildagliptinboronic acid with its cas register number is 852331-49-8. It also can be called as Boronic acid,B-[(2R)-1-[2-[(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)amino]acetyl]-2-pyrrolidinyl]- and the Systematic name about this chemical is [(2R)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.

Physical properties about Vildagliptinboronic acid are: (1) ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1.455; (5)#H bond acceptors: 6; (6)#H bond donors: 4; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 93.03Å2; (9)Index of Refraction: 1.598; (10)Molar Refractivity: 83.64 cm3; (11)Molar Volume: 245.031 cm3; (12)Polarizability: 33.157x10-24cm3; (13)Surface Tension: 60.835 dyne/cm; (14)Enthalpy of Vaporization: 97.648 kJ/mol.

You can still convert the following datas into molecular structure:
(1)SMILES: B([C@@H]1CCCN1C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)(O)O
(2)InChI: InChI=1/C16H27BN2O4/c20-14(19-3-1-2-13(19)17(22)23)9-18-15-5-11-4-12(6-15)8-16(21,7-11)10-15/h11-13,18,21-23H,1-10H2/t11?,12?,13-,15?,16?/m0/s1
(3)InChIKey: NFCUDZZBVHLQSU-JFQZXIRVBD
(4)Std. InChI: InChI=1S/C16H27BN2O4/c20-14(19-3-1-2-13(19)17(22)23)9-18-15-5-11-4-12(6-15)8-16(21,7-11)10-15/h11-13,18,21-23H,1-10H2/t11?,12?,13-,15?,16?/m0/s1
(5)Std. InChIKey: NFCUDZZBVHLQSU-JFQZXIRVSA-N