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Molecule
6-Apa
CAS: 551-16-6 · C8H12N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 551-16-6
- Molecular Formula
- C8H12N2O3S
- Molecular Mass
- 216.26 g/mol
Identifiers
CAS Registry Number
551-16-6
SMILES
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O
InChI Key
NGHVIOIJCVXTGV-ALEPSDHESA-N
InChI
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
Names and Synonyms
- 6-Apa Systematic Name
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, (2S,5R,6R)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6β)]- Synonym
- (2S,5R,6R)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid Synonym
- 6-APA Synonym
- 6-Aminopenicillanic acid Synonym
- 6-APS Synonym
- 6β-Aminopenicillanic acid Synonym
- NSC 50071 Synonym
- (+)-6-Aminopenicillanic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.26 g/mol | CAS Common Chemistry |
| 216.262 g/mol | RDKit | |
| 216.255 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/6-APA | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1N2C(=O)C(N)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NGHVIOIJCVXTGV-ALEPSDHESA-N | CAS Common Chemistry |
| Melting Point | 208-209 °C (decomp) | CAS Common Chemistry |
| Name | 6-Aminopenicillanic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.63000000000001 Ų | RDKit |
| 83.63 Ų | RDKit | |
| LogP | -0.5393999999999992 | RDKit |
| -0.5394 | RDKit | |
| Molar Refractivity | 51.70320000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 216.056863244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
External Resources
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MW = 216.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O3S.
