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Molecule
Ramosetron Hydrochloride
CAS: 132907-72-3 · C17H18ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132907-72-3
- Molecular Formula
- C17H18ClN3O
- Molecular Mass
- 315.80 g/mol
Identifiers
CAS Registry Number
132907-72-3
SMILES
Cl.Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21
InChI Key
XIXYTCLDXQRHJO-RFVHGSKJSA-N
InChI
InChI=1S/C17H17N3O.ClH/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14;/h2-5,9-11H,6-8H2,1H3,(H,18,19);1H/t11-;/m1./s1
Names and Synonyms
- Ramosetron Hydrochloride Synonym
- Methanone, (1-methyl-1H-indol-3-yl)[(6R)-4,5,6,7-tetrahydro-1H-benzimidazol-6-yl]-, hydrochloride (1:1) Synonym
- Methanone, (1-methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzimidazol-5-yl)-, monohydrochloride, (R)- Synonym
- Methanone, (1-methyl-1H-indol-3-yl)[(5R)-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]-, monohydrochloride Synonym
- YM 060 Synonym
- Ramosetron hydrochloride Synonym
- (-)-(R)-5-[(1-Methyl-1H-indol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-benzimidazole monohydrochloride Synonym
- (R)-(-)-Ramosetron hydrochloride Synonym
- Irribow Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.80 g/mol | CAS Common Chemistry |
| 315.80400000000003 g/mol | RDKit | |
| 315.804 g/mol | RDKit | |
| 317.817 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C1=CN(C=2C=CC=CC12)C)C3CC=4NC=NC4CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N3O.ClH/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14;/h2-5,9-11H,6-8H2,1H3,(H,18,19);1H/t11-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XIXYTCLDXQRHJO-RFVHGSKJSA-N | CAS Common Chemistry |
| Name | Ramosetron hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.68 Ų | RDKit |
| 53.43 Ų | chempirical lib | |
| LogP | 3.3110000000000017 | RDKit |
| 3.311 | RDKit | |
| 3.31 | chempirical lib | |
| Molar Refractivity | 88.60020000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| Exact Mass | 315.113839876 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
180
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20
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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 = 315.80 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H18ClN3O.
