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Molecule
Rauwolscine Hydrochloride
CAS: 6211-32-1 · C21H27ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6211-32-1
- Molecular Formula
- C21H27ClN2O3
- Molecular Mass
- 390.91 g/mol
Identifiers
CAS Registry Number
6211-32-1
SMILES
COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O.Cl
InChI Key
PIPZGJSEDRMUAW-ZKKXXTDSSA-N
InChI
InChI=1S/C21H26N2O3.ClH/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;/h2-5,12,15,17-19,22,24H,6-11H2,1H3;1H/t12-,15+,17+,18+,19+;/m1./s1
Names and Synonyms
- Rauwolscine Hydrochloride Synonym
- Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, hydrochloride (1:1), (16β,17α,20α)- Synonym
- 20α-Yohimban-16β-carboxylic acid, 17α-hydroxy-, methyl ester, monohydrochloride Synonym
- Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, monohydrochloride, (16β,17α,20α)- Synonym
- α-Yohimbine hydrochloride Synonym
- Rauwolscine hydrochloride Synonym
- NSC 407307 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.91 g/mol | CAS Common Chemistry |
| 390.9110000000001 g/mol | RDKit | |
| 390.911 g/mol | RDKit | |
| 391.916 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C1C(O)CCC2CN3CCC=4C=5C=CC=CC5NC4C3CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C21H26N2O3.ClH/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;/h2-5,12,15,17-19,22,24H,6-11H2,1H3;1H/t12-,15+,17+,18+,19+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PIPZGJSEDRMUAW-ZKKXXTDSSA-N | CAS Common Chemistry |
| Melting Point | 286 °C (decomp) | CAS Common Chemistry |
| Name | Rauwolscine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.56 Ų | RDKit |
| 61.54 Ų | chempirical lib | |
| LogP | 3.068900000000003 | RDKit |
| 3.0689 | RDKit | |
| Molar Refractivity | 105.90850000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 390.171020404 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 |
|---|
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.
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MW = 390.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H27ClN2O3.
