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Molecule
(+)-Ethambutol
CAS: 74-55-5 · C10H24N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74-55-5
- Molecular Formula
- C10H24N2O2
- Molecular Mass
- 204.31 g/mol
Identifiers
CAS Registry Number
74-55-5
SMILES
CC[C@@H](CO)NCCN[C@@H](CC)CO
InChI Key
AEUTYOVWOVBAKS-UWVGGRQHSA-N
InChI
InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
Names and Synonyms
- (+)-Ethambutol Common Name
- 1-Butanol, 2,2′-(1,2-ethanediyldiimino)bis-, (2S,2′S)- Synonym
- 1-Butanol, 2,2′-(ethylenediimino)di-, (+)- Synonym
- 1-Butanol, 2,2′-(1,2-ethanediyldiimino)bis-, [S-(R*,R*)]- Synonym
- (2S,2′S)-2,2′-(1,2-Ethanediyldiimino)bis[1-butanol] Synonym
- Ethambutol Synonym
- d-2,2′-(Ethylenediimino)di-1-butanol Synonym
- d-Ethambutol Synonym
- d-2,2′-(Ethylenediimino)bis(1-butanol) Synonym
- Diambutol Synonym
- (+)-N,N′-Bis[1-(hydroxymethyl)propyl]ethylenediamine Synonym
- d-N,N′-Bis(1-hydroxymethylpropyl)ethylenediamine Synonym
- EMB Synonym
- (+)-Ethambutol Synonym
- (+)-S,S-Ethambutol Synonym
- Etambutol Synonym
- (2S,7S)-2,7-Diethyl-3,6-diazaoctane-1,8-diol Synonym
- Purderal Synonym
- (S,S)-Ethambutol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.31 g/mol | CAS Common Chemistry |
| 204.314 g/mol | RDKit | |
| Canonical SMILES | OCC(NCCNC(CO)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AEUTYOVWOVBAKS-UWVGGRQHSA-N | CAS Common Chemistry |
| Melting Point | 87.5-88.8 °C | CAS Common Chemistry |
| Name | (+)-Ethambutol | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | -0.292599999999999 | RDKit |
| -0.2926 | RDKit | |
| Molar Refractivity | 58.33500000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 204.183778008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 204.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H24N2O2.
