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Molecule
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
Identifiers
CAS Registry Number
2611-61-2
SMILES
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](COC(=O)CN)N=C(O)C(Cl)Cl)cc1.Cl
InChI Key
DKXJDBJNAXSJDH-MHDYBILJSA-N
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
Names and Synonyms
- Thiamphenicol Glycinate Hydrochloride Synonym
- Glycine, (2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propyl ester, hydrochloride (1:1) Synonym
- Glycine, α-ester with 2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-(methylsulfonyl)phenethyl]acetamide, monohydrochloride, D-threo-(+)- Synonym
- Glycine, 2-[(dichloroacetyl)amino]-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propyl ester, monohydrochloride, [R-(R*,R*)]- Synonym
- Glycine, (2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propyl ester, monohydrochloride Synonym
- Thiamphenicol glycinate hydrochloride Synonym
- Glycine, α-ester with D-threo-(+)-2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-(methylsulfonyl)phenethyl]acetamide, monohydrochloride Synonym
- Thiophenicol glycinate Synonym
- Neomyson G Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.74 g/mol | CAS Common Chemistry |
| 449.73999999999995 g/mol | RDKit | |
| 449.724 g/mol | chempirical lib | |
| 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 |
| 1.176 | RDKit | |
| Molar Refractivity | 101.11880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 448.002940368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 449.74 g/mol. Edit any field — others recompute live.
