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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
Names and Synonyms:
Rauwolscine Hydrochloride
Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, hydrochloride (1:1), (16β,17α,20α)-
20α-Yohimban-16β-carboxylic acid, 17α-hydroxy-, methyl ester, monohydrochloride
Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, monohydrochloride, (16β,17α,20α)-
α-Yohimbine hydrochloride
Rauwolscine hydrochloride
NSC 407307
Identifiers:
SMILES:
COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O.Cl
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
Key Properties
Melting Point
286 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 390.91 g/mol | CAS Common Chemistry |
| 390.9110000000001 g/mol | RDKit | |
| 390.171020404 g/mol | RDKit | |
| 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 |
| LogP | 3.068900000000003 | RDKit |
| Molar Refractivity | 105.90850000000005 | RDKit |
