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42228-92-2

Basic Information
CAS No.: 42228-92-2
Name: ACIVICIN
Article Data: 4
Molecular Structure:
Molecular Structure of 42228-92-2 (ACIVICIN)
Formula: C5H7ClN2O3
Molecular Weight: 178.57
Synonyms: 5-Isoxazoleaceticacid, a-amino-3-chloro-4,5-dihydro-,[S-(R*,R*)]-;(a-S,5S)-a-Amino-3-chloro-4,5-dihydro-5-isoxazoleaceticacid;Acivicin;Antibiotic AT 125;
Density: 1.85 g/cm3
Melting Point: >200°C (dec.)
Boiling Point: 341.6 °C at 760 mmHg
Flash Point: 160.4 °C
Solubility: Soluble in water at 10mg/ml with warming
Appearance: 36
Hazard Symbols: IrritantXi
Risk Codes: R20/21/22
Safety: 20/21/22
PSA: 84.91000
LogP: -0.12460
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Specification

The 5-Isoxazoleacetic acid,a-amino-3-chloro-4,5-dihydro-, (aS,5S)-, with its CAS registry number 42228-92-2, has its IUPAC name of (2S)-2-amino-2-[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]acetic acid. With its molecular formula of C5H7ClN2O3 and molecular weight of 178.57, it could also be named as Acivicin. Besides, it could be kept sealed in the temperature of 2 ºC -8 ºC.

Physical properties of 5-Isoxazoleacetic acid,a-amino-3-chloro-4,5-dihydro-, (aS,5S)-: (1)ACD/LogP: -0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 51.13 Å2; (11)Index of Refraction: 1.663; (12)Molar Refractivity: 35.69 cm3; (13)Molar Volume: 96.2 cm3; (14)Polarizability: 14.15×10-24cm3; (15)Surface Tension: 70.3 dyne/cm; (16)Density: 1.85 g/cm3; (17)Flash Point: 160.4 °C; (18)Enthalpy of Vaporization: 64.32 kJ/mol; (19)Boiling Point: 341.6 °C at 760 mmHg; (20)Vapour Pressure: 1.45E-05 mmHg at 25°C.

When you are dealing with this chemical, you should be careful. For being harmful to our body, it may cause damage to health. And it is harmful if by inhalation, in contact with skin and if swallowed. Therefore, you shuold wear suitable protective clothing if using it.

You can still convert the following datas into molecular structure:
(1)SMILES:Cl\C1=N\O[C@H]([C@@H](C(=O)O)N)C1
(2)InChI:InChI=1/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1
(3)InChIKey:QAWIHIJWNYOLBE-OKKQSCSOBX