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Molecule
1H-Imidazole-5-Methanol, 4-Methyl-, Hydrochloride (1:1)
CAS: 38585-62-5 · C5H9ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38585-62-5
- Molecular Formula
- C5H9ClN2O
- Molecular Mass
- 148.59 g/mol
Identifiers
CAS Registry Number
38585-62-5
SMILES
Cc1nc[nH]c1CO.Cl
InChI Key
UBHDUFNPQJWPRQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N2O.ClH/c1-4-5(2-8)7-3-6-4;/h3,8H,2H2,1H3,(H,6,7);1H
Names and Synonyms
- 1H-Imidazole-5-Methanol, 4-Methyl-, Hydrochloride (1:1) Synonym
- 1H-Imidazole-5-methanol, 4-methyl-, hydrochloride (1:1) Synonym
- 4-Methyl-1H-imidazole-5-methanol hydrochloride Synonym
- 4-Methyl-5-imidazolemethanol hydrochloride Synonym
- (4-Methyl-1H-imidazol-5-yl)methanol hydrochloride Synonym
- (5-Methyl-1H-imidazol-4-yl)methanol hydrochloride Synonym
- 1H-Imidazole-4-methanol, 5-methyl-, monohydrochloride Synonym
- 4-(Hydroxymethyl)-5-methylimidazole hydrochloride Synonym
- 5-Methyl-4-imidazolemethanol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.59 g/mol | CAS Common Chemistry |
| 148.593 g/mol | RDKit | |
| 149.598 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OCC=1NC=NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O.ClH/c1-4-5(2-8)7-3-6-4;/h3,8H,2H2,1H3,(H,6,7);1H | CAS Common Chemistry |
| InChI Key | InChIKey=UBHDUFNPQJWPRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Imidazole-5-methanol, 4-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.91 Ų | RDKit |
| 44.59 Ų | chempirical lib | |
| LogP | 0.6322199999999998 | RDKit |
| 0.6322 | RDKit | |
| Molar Refractivity | 36.4955 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 148.040340588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 148.59 g/mol. Edit any field — others recompute live.
