Bacmecillinam
Basic information
- CAS
50846-45-2- Standard SMILES
CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C- InChIKey
XHKFBADIZIDYBU-UCMJJCQDSA-N- Molecular formula
- C20H31N3O6S
- Average molar mass
- 441.5 g/mol
- Monoisotopic mass
- 441.19335689
Overview
See also: Bacmecillinam (annotation moved to).
Names & identifiers
- Preferred name
- Bacmecillinam
- IUPAC
- 1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
- English name
- BACMECILLINAM
- Molecular formula
- C20H31N3O6S
- Molecular weight
- 441.54
Names & synonyms
BacmecillinamBacmecillinam [INN]50846-45-21-ethoxycarbonyloxyethyl (2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate942B99D5UK(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 carbonateBacmecillinamumBacmecilinamoBacmecilinamo [INN-Spanish]Bacmecillinamum [INN-Latin]KW-1100Bacmecilinam
Show more names
BACMECILLINAM USP/EP/BP4-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,5R,6R)-
UNII-942B99D5UK1-(Ethoxycarbonyloxy)ethyl (2S,5R,6R)-6-((1-azapanyl)methylenamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carboxylaSCHEMBL2111426CHEMBL2106658SCHEMBL10394899DTXSID8010236454-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))-Q27271630
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 692
Physicochemical properties
- Boiling point
- 256 °C · 256°C (rough estimate)
- Density
- 1.2025 · 1.2025 (rough estimate)
- refractive index
- 1.639 · 1.6390 (estimate)
- color
- Oil
- FDA UNII
- 942 B99D5UK · 942B99D5UK
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-36
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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