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Penicillin G Potassium
CAS: 113-98-4 | C16H18KN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 113-98-4
- Molecular Formula
- C16H18KN2O4S
- Molecular Mass
- 373.50 g/mol
Identifiers
CAS Registry Number
113-98-4
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.[K]
InChI Key
OXYXVSUHBSRMFJ-LQDWTQKMSA-N
InChI
InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/t11-,12+,14-;/m1./s1
Names and Synonyms
- Penicillin G Potassium Common Name
- Penicillin G potassium Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-, potassium salt (1:1) Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-, monopotassium salt Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-[2S-(2α,5α,6β)]-, monopotassium salt Synonym
- Penicillin G, potassium salt Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, monopotassium salt Synonym
- Benzylpenicillinic acid potassium salt Synonym
- Benzylpenicillin potassium Synonym
- Benzylpenicillin potassium salt Synonym
- Eskacillin Synonym
- Falapen Synonym
- Hipercilina Synonym
- Notaral Synonym
- Pentids Synonym
- Potassium benzylpenicillin Synonym
- Potassium benzylpenicillinate Synonym
- Potassium penicillin G Synonym
- Tabilin Synonym
- Potassium 2,2-dimethyl-6β-phenylacetamidopenam-3α-carboxylate Synonym
- Forpen Synonym
- Hylenta Synonym
- Hyasorb Synonym
- Cristapen Synonym
- Monopen Synonym
- Megacillin tablets Synonym
- Scotcil Synonym
- Potassium 6-(phenylacetamido)penicillanate Synonym
- Novocillin vet. Synonym
- Cosmopen Synonym
- M-Cillin Synonym
- Pentid Synonym
- Crytapen Synonym
- NSC 131815 Synonym
- Pfizerpen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.50 g/mol | CAS Common Chemistry |
| 373.49500000000006 g/mol | RDKit | |
| 373.495 g/mol | RDKit | |
| 374.496 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(O)C1N2C(=O)C(NC(=O)CC=3C=CC=CC3)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N2O4S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/t11-,12+,14-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OXYXVSUHBSRMFJ-LQDWTQKMSA-N | CAS Common Chemistry |
| Melting Point | 214-217 °C (decomp) | CAS Common Chemistry |
| Name | Penicillin G potassium | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.2 Ų | RDKit |
| LogP | 1.3203 | RDKit |
| Molar Refractivity | 93.47960000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 373.06243473599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
