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Thiamphenicol Glycinate Hydrochloride
CAS: 2611-61-2 | C14H19Cl3N2O6S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2611-61-2
Molecular Formula:
C14H19Cl3N2O6S
Molecular Mass:
449.74 g/mol
Names and Synonyms:
Thiamphenicol Glycinate Hydrochloride
Glycine, (2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propyl ester, hydrochloride (1:1)
Glycine, α-ester with 2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-(methylsulfonyl)phenethyl]acetamide, monohydrochloride, D-threo-(+)-
Glycine, 2-[(dichloroacetyl)amino]-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propyl ester, monohydrochloride, [R-(R*,R*)]-
Glycine, (2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propyl ester, monohydrochloride
Thiamphenicol glycinate hydrochloride
Glycine, α-ester with D-threo-(+)-2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-(methylsulfonyl)phenethyl]acetamide, monohydrochloride
Thiophenicol glycinate
Neomyson G
Identifiers:
SMILES:
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](COC(=O)CN)N=C(O)C(Cl)Cl)cc1.Cl
InChI:
InChI=1S/C14H18Cl2N2O6S.ClH/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16;/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21);1H/t10-,12-;/m1./s1
Key Properties
Melting Point
184-185 °C
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 | 449.74 g/mol | CAS Common Chemistry |
| 449.73999999999995 g/mol | RDKit | |
| 448.002940368 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC(NC(=O)C(Cl)Cl)C(O)C1=CC=C(C=C1)S(=O)(=O)C)CN | CAS Common Chemistry |
| InChI | InChI=1S/C14H18Cl2N2O6S.ClH/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16;/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21);1H/t10-,12-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DKXJDBJNAXSJDH-MHDYBILJSA-N | CAS Common Chemistry |
| Melting Point | 184-185 °C | CAS Common Chemistry |
| Name | Thiamphenicol glycinate hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 139.28 Ų | RDKit |
| LogP | 1.1760000000000008 | RDKit |
| Molar Refractivity | 101.11880000000001 | RDKit |
