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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
Names and Synonyms:
6-Apa
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-amino-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6β)]-
(2S,5R,6R)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
6-APA
6-Aminopenicillanic acid
6-APS
6β-Aminopenicillanic acid
NSC 50071
(+)-6-Aminopenicillanic acid
Identifiers:
SMILES:
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O
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
Key Properties
Melting Point
208-209 °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 | 216.26 g/mol | CAS Common Chemistry |
| 216.262 g/mol | RDKit | |
| 216.056863244 g/mol | RDKit | |
| 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 |
| 6-APA | 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 |
| LogP | -0.5393999999999992 | RDKit |
| Molar Refractivity | 51.70320000000001 | RDKit |
