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50846-45-2

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Basic Information
CAS No.: 50846-45-2
Name: BACMECILLINAM
Article Data: 3
Molecular Structure:
Molecular Structure of 50846-45-2 (BACMECILLINAM)
Formula: C20H31 N3 O6 S
Molecular Weight: 441.549
Synonyms: 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-,1-[(ethoxycarbonyl)oxy]ethyl ester, [2S-(2a,5a,6b)]-; Bacmecillinam; KW 1100
Density: 1.36g/cm3
Boiling Point: 578.2°Cat760mmHg
Flash Point: 303.5°C
Hazard Symbols: Xn
Risk Codes: R20/21/22; R36/37/38
Safety: An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of SOx and NOx.
PSA: 123.04000
LogP: 2.25970
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Chemistry

Empirical Formula of Bacmecillinam (CAS NO.50846-45-2): C20H31N3O6S
Molecular Weight: 441.5416 g/mol
Index of Refraction: 1.612
Density: 1.36 g/cm3
Flash Point: 303.5 °C
Enthalpy of Vaporization: 86.54 kJ/mol
Boiling Point: 578.2 °C at 760 mmHg
Vapour Pressure: 2.28E-13 mmHg at 25 °C
Structure of Bacmecillinam (CAS NO.50846-45-2):
                         
IUPAC Name: 1-Ethoxycarbonyloxyethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Canonical SMILES: CCOC(=O)OC(C)OC(=O)C1C(SC2N1C(=O)C2N=CN3CCCCCC3)(C)C
Isomeric SMILES: CCOC(=O)OC(C)OC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2N=CN3CCCCCC3)(C)C
InChI: InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/t13?,14-,15+,17-/m1/s1
InChIKey: XHKFBADIZIDYBU-UCMJJCQDSA-N

Safety Profile

An experimental teratogen. Other experimental reproductive effects. When heated to decomposition Bacmecillinam (CAS NO.50846-45-2) emits toxic fumes of SOx and NOx.
Hazard Codes: HarmfulXn
Risk Statements: 20/21/22-36/37/38 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.

Specification

 Bacmecillinam , its cas register number is 50846-45-2. It also can be called Bacmecillinamum ; (2S,5R,6R)-6-(((Hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid ester with ethyl 1-hydroxyethyl carbonate ; and 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((hexahydro-1H-azepin-1-yl)methylene)amino)-3,3-dimethyl-7-oxo-, 1-((ethoxycarbonyl)oxy)ethyl ester, (2S-(2-alpha,5-alpha,6-beta))- .