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Molecule
Tulobuterol Hydrochloride
CAS: 56776-01-3 · C12H19Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56776-01-3
- Molecular Formula
- C12H19Cl2NO
- Molecular Mass
- 264.20 g/mol
Identifiers
CAS Registry Number
56776-01-3
SMILES
CC(C)(C)NCC(O)c1ccccc1Cl.Cl
InChI Key
RSLNRVYIRDVHLY-UHFFFAOYSA-N
InChI
InChI=1S/C12H18ClNO.ClH/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13;/h4-7,11,14-15H,8H2,1-3H3;1H
Names and Synonyms
- Tulobuterol Hydrochloride Synonym
- Benzenemethanol, 2-chloro-α-[[(1,1-dimethylethyl)amino]methyl]-, hydrochloride (1:1) Synonym
- Benzenemethanol, 2-chloro-α-[[(1,1-dimethylethyl)amino]methyl]-, hydrochloride Synonym
- C 78 Synonym
- Lobuterol Synonym
- Tulobuterol hydrochloride Synonym
- Berachin Synonym
- Chlibamol Synonym
- Ventaire Synonym
- Atenos Synonym
- Hokunalin Synonym
- Respacal Synonym
- Bremax Synonym
- Brelomax Synonym
- 2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.20 g/mol | CAS Common Chemistry |
| 264.19599999999997 g/mol | RDKit | |
| 264.196 g/mol | RDKit | |
| 264.19 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=CC=CC1C(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18ClNO.ClH/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13;/h4-7,11,14-15H,8H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RSLNRVYIRDVHLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-163 °C | CAS Common Chemistry |
| Name | Tulobuterol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 3.1833000000000022 | RDKit |
| 3.1833 | RDKit | |
| Molar Refractivity | 71.41550000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 263.084369588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 264.20 g/mol. Edit any field — others recompute live.
