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(+)-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
Names and Synonyms:
(+)-Ethambutol
1-Butanol, 2,2′-(1,2-ethanediyldiimino)bis-, (2S,2′S)-
1-Butanol, 2,2′-(ethylenediimino)di-, (+)-
1-Butanol, 2,2′-(1,2-ethanediyldiimino)bis-, [S-(R*,R*)]-
(2S,2′S)-2,2′-(1,2-Ethanediyldiimino)bis[1-butanol]
Ethambutol
d-2,2′-(Ethylenediimino)di-1-butanol
d-Ethambutol
d-2,2′-(Ethylenediimino)bis(1-butanol)
Diambutol
(+)-N,N′-Bis[1-(hydroxymethyl)propyl]ethylenediamine
d-N,N′-Bis(1-hydroxymethylpropyl)ethylenediamine
EMB
(+)-Ethambutol
(+)-S,S-Ethambutol
Etambutol
(2S,7S)-2,7-Diethyl-3,6-diazaoctane-1,8-diol
Purderal
(S,S)-Ethambutol
Identifiers:
SMILES:
CC[C@@H](CO)NCCN[C@@H](CC)CO
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
Key Properties
Melting Point
87.5-88.8 °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 | 204.31 g/mol | CAS Common Chemistry |
| 204.314 g/mol | RDKit | |
| 204.183778008 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 |
| Molar Refractivity | 58.33500000000005 | RDKit |
