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Molecule
Ethambutol Hydrochloride
CAS: 1070-11-7 · C10H26Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1070-11-7
- Molecular Formula
- C10H26Cl2N2O2
- Molecular Mass
- 277.24 g/mol
Identifiers
CAS Registry Number
1070-11-7
SMILES
CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl
InChI Key
AUAHHJJRFHRVPV-BZDVOYDHSA-N
InChI
InChI=1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1
Names and Synonyms
- Ethambutol Hydrochloride Common Name
- 1-Butanol, 2,2′-(1,2-ethanediyldiimino)bis-, hydrochloride (1:2), (2S,2′S)- Synonym
- 1-Butanol, 2,2′-(ethylenediimino)di-, dihydrochloride, (+)- Synonym
- 1-Butanol, 2,2′-(1,2-ethanediyldiimino)bis-, dihydrochloride, [S-(R*,R*)]- Synonym
- 1-Butanol, 2,2′-(1,2-ethanediyldiimino)bis-, dihydrochloride, (2S,2′S)- Synonym
- CL 40881 Synonym
- Ethambutol dihydrochloride Synonym
- Ethambutol hydrochloride Synonym
- d-2,2′-(Ethylenediimino)-di-1-butanol dihydrochloride Synonym
- Myambutol Synonym
- (+)-2,2′-(Ethylenediimino)di-1-butanol dihydrochloride Synonym
- Dadibutol Synonym
- Sural Synonym
- Mycobutol Synonym
- Dexambutol Synonym
- Ebutol Synonym
- Tibutol Synonym
- Ethambutold dihydrochloride Synonym
- Etapiam Synonym
- Etibi Synonym
- Tambutol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.24 g/mol | CAS Common Chemistry |
| 277.236 g/mol | RDKit | |
| 277.23 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OCC(NCCNC(CO)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H24N2O2.2ClH/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;;/h9-14H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AUAHHJJRFHRVPV-BZDVOYDHSA-N | CAS Common Chemistry |
| Melting Point | 198.5-200.3 °C | CAS Common Chemistry |
| Name | Ethambutol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.52 Ų | RDKit |
| LogP | 0.5509999999999997 | RDKit |
| 0.551 | RDKit | |
| Molar Refractivity | 72.83100000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 276.137133432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 277.24 g/mol. Edit any field — others recompute live.
