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Molecule
Boldine
CAS: 476-70-0 · C19H21NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 476-70-0
- Molecular Formula
- C19H21NO4
- Molecular Mass
- 327.38 g/mol
Identifiers
CAS Registry Number
476-70-0
SMILES
COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C
InChI Key
LZJRNLRASBVRRX-ZDUSSCGKSA-N
InChI
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
Names and Synonyms
- Boldine Synonym
- 4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)- Synonym
- 6aα-Aporphine-2,9-diol, 1,10-dimethoxy- Synonym
- Boldine Synonym
- 4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (S)- Synonym
- (6aS)-5,6,6a,7-Tetrahydro-1,10-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-2,9-diol Synonym
- (S)-Boldine Synonym
- 1,10-Dimethoxy-6aα-aporphine-2,9-diol Synonym
- (+)-(S)-Boldine Synonym
- Boldin Synonym
- Boldina Synonym
- (+)-Boldine Synonym
- (+)-2,9-Dihydroxy-1,10-dimethoxyaporphine Synonym
- (S)-(+)-Boldine Synonym
- d-Boldine Synonym
- NSC 65689 Synonym
- (6AS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.38 g/mol | CAS Common Chemistry |
| 327.3800000000001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Boldine | CAS Common Chemistry |
| Canonical SMILES | OC1=CC2=C(C=C1OC)C3=C(OC)C(O)=CC4=C3C(N(C)CC4)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LZJRNLRASBVRRX-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 163 °C | CAS Common Chemistry |
| Name | (+)-Boldine | CAS Common Chemistry |
| Boldine | CAS Common Chemistry | |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.160000000000004 Ų | RDKit |
| 62.16 Ų | RDKit | |
| 61.93 Ų | chempirical lib | |
| LogP | 2.8671000000000015 | RDKit |
| 2.8671 | RDKit | |
| 3.02 | chempirical lib | |
| Molar Refractivity | 91.09060000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 327.14705815200006 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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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 = 327.38 g/mol. Edit any field — others recompute live.
