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Mecillinam
CAS: 32887-01-7 | C15H23N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32887-01-7
Molecular Formula:
C15H23N3O3S
Molecular Mass:
325.43 g/mol
Names and Synonyms:
Mecillinam
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6β)]-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(hexahydro-1H-azepin-1-yl)methylene]amino]-3,3-dimethyl-7-oxo-, (+)-
(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
6β-[(Hexahydro-1H-azepin-1-yl)methyleneamino]penicillanic acid
FL 1060
6-[[(Hexahydro-1H-azepin-1-yl)methylene]amino]penicillanic acid
Mecillinam
Penicillin Hx
Hexacillin
Amdinocillin
Hexapen
Coactin
Identifiers:
SMILES:
CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O
InChI:
InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1
Key Properties
Melting Point
156 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.43 g/mol | CAS Common Chemistry |
| 325.4339999999999 g/mol | RDKit | |
| 325.14601259599993 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BWWVAEOLVKTZFQ-NTZNESFSSA-N | CAS Common Chemistry |
| Melting Point | 156 °C (decomp) | CAS Common Chemistry |
| Name | Mecillinam | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.21000000000001 Ų | RDKit |
| LogP | 1.4062000000000001 | RDKit |
| Molar Refractivity | 86.04880000000004 | RDKit |
