CAS No.108149-63-9,(R)-4-HYDROXYMETHYL-2,2-DIMETHYL-OXAZOLIDINE-3-CARBOXYLIC ACID TERT-BUTYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	108149-63-9
Name:	(R)-4-HYDROXYMETHYL-2,2-DIMETHYL-OXAZOLIDINE-3-CARBOXYLIC ACID TERT-BUTYL ESTER
Article Data:	2

Formula:	C₁₁H₂₁NO₄
Molecular Weight:	231.292
Synonyms:	3-Oxazolidinecarboxylicacid, 4-(hydroxymethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (R)-;(R)-4-Hydroxymethyl-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester;
Density:	1.076 g/cm³
Boiling Point:	314.07 °C at 760 mmHg
Flash Point:	143.745 °C
PSA:	59.00000
LogP:	1.28860

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Specification

The 3-Oxazolidinecarboxylic acid,4-(hydroxymethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R)- is an organic compound with the formula C₁₁H₂₁NO₄. The IUPAC name of this chemical is tert-butyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate. With the CAS registry number 108149-63-9, it is also named as (R)-4-Hydroxymethyl-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester.

The other characteristics of 3-Oxazolidinecarboxylic acid,4-(hydroxymethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R)- can be summarized as: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 105; (8)ACD/KOC (pH 7.4): 105; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.464; (13)Molar Refractivity: 59.372 cm³; (14)Molar Volume: 214.988 cm³; (15)Polarizability: 23.537×10^-24 cm³; (16)Surface Tension: 34.423 dyne/cm; (17)Enthalpy of Vaporization: 64.371 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 231.147058; (21)MonoIsotopic Mass: 231.147058; (22)Topological Polar Surface Area: 59; (23)Heavy Atom Count: 16; (24)Complexity: 270.

People can use the following data to convert to the molecule structure.
1. SMILES:CC1(N([C@@H](CO1)CO)C(=O)OC(C)(C)C)C
2. InChI:InChI=1/C11H21NO4/c1-10(2,3)16-9(14)12-8(6-13)7-15-11(12,4)5/h8,13H,6-7H2,1-5H3/t8-/m1/s1
3. InChIKey:DWFOEHLGMZJBAA-MRVPVSSYBF
4. Std. InChI:InChI=1S/C11H21NO4/c1-10(2,3)16-9(14)12-8(6-13)7-15-11(12,4)5/h8,13H,6-7H2,1-5H3/t8-/m1/s1
5. Std. InChIKey:DWFOEHLGMZJBAA-MRVPVSSYSA-N