CAS No.52558-24-4,Propanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-, (2S)- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	52558-24-4
Name:	Propanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-, (2S)-
Article Data:	16

Formula:	C₈H₁₅NO₅
Molecular Weight:	205.211
Synonyms:	(S)-3-(tert-Butoxycarbonyl)-2-hydroxypropanoic acid;
Density:	1.24 g/cm³
Boiling Point:	391.7 °C at 760 mmHg
Flash Point:	190.7 °C
PSA:	95.86000
LogP:	0.34750

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Specification

The Propanoic acid, 3-[[(1, 1-dimethylethoxy)carbonyl]amino]-2-hydroxy-, (2S)-, with the CAS registry number 52558-24-4, is also known as (S)-3-(tert-Butoxycarbonyl)-2-hydroxypropanoic acid. It belongs to the product category of N-BOC. This chemical's molecular formula is C₈H₁₅NO₅ and molecular weight is 205.2084. What's more, its systematic name is (2S)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxypropanoic acid.

Physical properties about Propanoic acid, 3-[[(1, 1-dimethylethoxy)carbonyl]amino]-2-hydroxy-, (2S)- are: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.76; (4)ACD/LogD (pH 7.4): -2.86; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 65.07 Å²; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 47.5 cm³; (15)Molar Volume: 165.4 cm³; (16)Polarizability: 18.83×10^-24 cm³; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.24 g/cm³; (19)Flash Point: 190.7 °C; (20)Enthalpy of Vaporization: 74.16 kJ/mol; (21)Boiling Point: 391.7 °C at 760 mmHg; (22)Vapour Pressure: 9.29E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)NC[C@H](O)C(=O)O
(2) InChI: InChI=1/C8H15NO5/c1-8(2,3)14-7(13)9-4-5(10)6(11)12/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12)/t5-/m0/s1
(3) InChIKey: JJCAYTVAYSGVLA-YFKPBYRVBB