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29393-20-2

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Basic Information
CAS No.: 29393-20-2
Name: [(2S)-2-aminopropanoyl] (2S)-2-amino-3-[(1R,6R)-5-oxo-7-oxabicyclo[4.1 .0]hept-2-yl]propanoate
Molecular Structure:
Molecular Structure of 29393-20-2 ([(2S)-2-aminopropanoyl] (2S)-2-amino-3-[(1R,6R)-5-oxo-7-oxabicyclo[4.1 .0]hept-2-yl]propanoate)
Formula: C12H18 N2 O5
Molecular Weight: 270.32
Synonyms: 7-Oxabicyclo[4.1.0]heptane-2-propionicacid, a-(2-aminopropionamido)-5-oxo-,stereoisomer (8CI); L-Alanine,N-L-alanyl-3-(5-oxo-7-oxabicyclo[4.1.0]hept-2-yl)-, [1R-(1a,2b,6a)]-; 7-Oxabicyclo[4.1.0]heptane, L-alanine deriv.; Antibiotic KM 208;Bacillin; Bacillin-5; Bacilysin; Tetaine
Density: 1.2232 (rough estimate)
Boiling Point: 413.4°C (rough estimate)
Safety: Moderately toxic by intravenous route. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx. An antibiotic.
PSA: 122.02000
LogP: 0.13080
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Chemistry

Molecular Formula: C12H18N2O5
Molar mass: 270.2817 g/mol
Flammable hazardous characteristics: flammable; burning of toxic nitrogen oxide fumes
Storage features: ventilated low-temperature drying
Fire-extinguishing agent: dry powder, foam, sand, carbon dioxide, water mist
Product categories of Bacilysin (29393-20-2):  Toxic substances
Structure of Bacilysin (29393-20-2):

XLogP3-AA: -1.2
H-Bond Donor: 2
H-Bond Acceptor: 7
Systematic Name: (2S)-2-[[(2S)-2-Aminopropanoyl]amino]-3-[(1R,2R,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoic acid 
SMILES: O=C(O)[C@@H](NC(=O)[C@@H](N)C)C[C@H]2CCC(=O)[C@@H]1O[C@@H]12 
InChI: InChI=1/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6+,7-,9+,10-/m0/s1 
InChIKey: XFOUAXMJRHNTOP-ZABDLSDTBR 
Std. InChI: InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/t5-,6+,7-,9+,10-/m0/s1 
Std. InChIKey: XFOUAXMJRHNTOP-ZABDLSDTSA-N

Toxicity Data With Reference

1.    

dni-hmn:hla 320 µmol/L

     BBACAQ    Biochimica et Biophysica Acta, 825 (1985),199.
2.    

oms-hmn:hla 150 µmol/L

     BBACAQ    Biochimica et Biophysica Acta, 825 (1985),199.
3.    

ivn-mus LD50:450 mg/kg

     85GDA2    CRC Handbook of Antibiotic Compounds, 4 (1)(1980),221.

Safety Profile

Moderately toxic by intravenous route. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx. An antibiotic.

Specification

 Bacilysin (29393-20-2) also can be called Bacillin ; Tetaine ; Antibiotic KM 208 and a-(2-Aminopropionamido)-5-oxo-7-oxabicyclo[4.1.0]heptane-2-propionic acid .