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Amoxicillin Sodium
CAS: 34642-77-8 | C16H19N3NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34642-77-8
Molecular Formula:
C16H19N3NaO5S
Molecular Mass:
388.40 g/mol
Names and Synonyms:
Amoxicillin Sodium
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, sodium salt (1:1), (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[amino(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, [2S-[2α,5α,6β(S*)]]-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[2-amino-2-(p-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-, monosodium salt, (-)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-amino(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-, monosodium salt, (2S,5R,6R)-
Na-6-[D(-)-α-Amino-p-hydroxyphenylacetamido]penicillanic acid
Sodium α-amino-p-hydroxybenzylpenicillin
Amoxicillin sodium
Sodium amoxycillin
Sodium amoxicillin
Amoxycillin sodium salt
Amoxycillin sodium
BRL 2333AB-B
Identifiers:
SMILES:
CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.[Na]
InChI:
InChI=1S/C16H19N3O5S.Na/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);/t9-,10-,11+,14-;/m1./s1
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 | 388.40 g/mol | CAS Common Chemistry |
| 388.4010000000001 g/mol | RDKit | |
| 388.094310988 g/mol | RDKit | |
| 388.401 g/mol | RDKit | |
| 389.402 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1N2C(=O)C(NC(=O)C(N)C3=CC=C(O)C=C3)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N3O5S.Na/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);/t9-,10-,11+,14-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MAOIJBVJXINZLX-YWUHCJSESA-N | CAS Common Chemistry |
| Name | Amoxicillin sodium | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 8 | chempirical lib | |
| Hydrogen Bond Donors | 4 | RDKit |
| 5 | chempirical lib | |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 136.45 Ų | RDKit |
| 161.52 Ų | chempirical lib | |
| LogP | 0.48319999999999996 | RDKit |
| 0.4832 | RDKit | |
| 1.98 | chempirical lib | |
| Molar Refractivity | 98.36880000000005 | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib |
