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118896-96-1

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Basic Information
CAS No.: 118896-96-1
Name: (+/-)-ALPHA-AMINO-3-HYDROXY-5-METHYLISOXAZOLE-4-PROPIONIC ACID HYDROBROMIDE
Molecular Structure:
Molecular Structure of 118896-96-1 ((+/-)-ALPHA-AMINO-3-HYDROXY-5-METHYLISOXAZOLE-4-PROPIONIC ACID HYDROBROMIDE)
Formula: C7H10N2O4.BrH
Molecular Weight: 267.08
Synonyms: 4-Isoxazolepropanoicacid, b-amino-2,3-dihydro-5-methyl-3-oxo-,monohydrobromide (9CI);4-Isoxazolepropanoic acid, b-amino-2,3-dihydro-5-methyl-3-oxo-, monohydrobromide,(?à)-;
Melting Point: 185
Boiling Point: 440.7 °C at 760 mmHg
Flash Point: 220.3 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 109.58000
LogP: 1.30140
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Specification

The 4-Isoxazolepropanoicacid, b-amino-2,3-dihydro-5-methyl-3-oxo-,hydrobromide (1:1), with its CAS registry number 118896-96-1, has the IUPAC name of 2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid hydrobromide. With its molecular foumula of C7H10N2O4.BrH, it has the formula weight of 267.08. For being a kind of irritant chemical, it may cause inflammation to the skin or other mucous membranes. 

The characteristics of 4-Isoxazolepropanoicacid, b-amino-2,3-dihydro-5-methyl-3-oxo-,hydrobromide (1:1) are as follows: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 59.08 Å2; (7)Flash Point: 220.3 °C; (8)Enthalpy of Vaporization: 73.56 kJ/mol; (9)Boiling Point: 440.7 °C at 760 mmHg; (10)Vapour Pressure: 1.52E-08 mmHg at 25°C; (11)Exact Mass: 265.990219; (12)MonoIsotopic Mass: 265.990219; (13)Topological Polar Surface Area: 102; (14)Heavy Atom Count: 14; (15)Complexity: 284; (16)Undefined Atom StereoCenter Count: 1; (17)Covalently-Bonded Unit Count: 2.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C1/C(=C(\ON1)C)CC(N)C(=O)O.Br
(2)InChI:InChI=1/C7H10N2O4.BrH/c1-3-4(6(10)9-13-3)2-5(8)7(11)12;/h5H,2,8H2,1H3,(H,9,10)(H,11,12);1H
(3)InChIKey:KUAHVIUZGLGASU-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C7H10N2O4.BrH/c1-3-4(6(10)9-13-3)2-5(8)7(11)12;/h5H,2,8H2,1H3,(H,9,10)(H,11,12);1H 
(5)Std. InChIKey:KUAHVIUZGLGASU-UHFFFAOYSA-N