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CAS No.: | 57461-34-4 |
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Name: | H-ASN-OME HCL |
Molecular Structure: | |
Formula: | C5H11ClN2O3 |
Molecular Weight: | 182.607 |
Synonyms: | L-Asparagine,methyl ester, monohydrochloride (9CI);Methyl L-asparaginate hydrochloride;Methyl L-asparginate hydrochloride;H-Asn-Ome.HCl;H-Asn-OMe·HCl; |
EINECS: | 260-748-0 |
Boiling Point: | 328.5 °C at 760mmHg |
Flash Point: | 198.1 °C |
PSA: | 95.41000 |
LogP: | 0.56470 |
The L-Asparagine, methylester, hydrochloride (1:1), with the CAS registry number 57461-34-4, is also known as (S)-Methyl-2,4-diamino-4-oxobutanoate hydrochloride. It belongs to the product categories ofAmino Acids Derivatives; Asparagine [Asn, N]; Amino Acids and Derivatives; Amino Hydrochloride. Its EINECS registry number is 260-748-0. This chemical's molecular formula is C5H11ClN2O3 and molecular weight is 182.61. What's more, its IUPAC name is called Methyl (2S)-2,4-diamino-4-oxobutanoate hydrochloride.
Physical properties about L-Asparagine, methylester, hydrochloride (1:1) are: (1)ACD/LogP: -1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.87; (4)ACD/LogD (pH 7.4): -1.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.19; (8)ACD/KOC (pH 7.4): 4.86; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 49.85 Å2; (13)Flash Point: 198.1 °C; (14)Enthalpy of Vaporization: 57.09 kJ/mol; (15)Boiling Point: 328.5 °C at 760 mmHg; (16)Vapour Pressure: 0.000189 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N)C[C@H](N)C(=O)OC.Cl
(2) InChI: InChI=1/C5H10N2O3.ClH/c1-10-5(9)3(6)2-4(7)8;/h3H,2,6H2,1H3,(H2,7,8);1H/t3-;/m0./s1
(3) InChIKey: QOMQXHIJXUDQSS-DFWYDOINBJ