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Molecule
3H-Pyrido[3,4-B]Indole, 4,9-Dihydro-7-Methoxy-1-Methyl-, Hydrochloride, Hydrate (1:1:2)
CAS: 6027-98-1 · C13H19ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6027-98-1
- Molecular Formula
- C13H19ClN2O3
- Molecular Mass
- 286.76 g/mol
Identifiers
CAS Registry Number
6027-98-1
SMILES
COc1ccc2c3c([nH]c2c1)C(C)=NCC3.Cl.O.O
InChI Key
LCEKUHFBUFUSSY-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O.ClH.2H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;;/h3-4,7,15H,5-6H2,1-2H3;1H;2*1H2
Names and Synonyms
- 3H-Pyrido[3,4-B]Indole, 4,9-Dihydro-7-Methoxy-1-Methyl-, Hydrochloride, Hydrate (1:1:2) Synonym
- 3H-Pyrido[3,4-b]indole, 4,9-dihydro-7-methoxy-1-methyl-, hydrochloride, hydrate (1:1:2) Synonym
- 3H-Pyrido[3,4-b]indole, 4,9-dihydro-7-methoxy-1-methyl-, monohydrochloride, dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.76 g/mol | CAS Common Chemistry |
| 286.75900000000007 g/mol | RDKit | |
| 286.759 g/mol | RDKit | |
| 287.764 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O.N1=C(C=2NC=3C=C(OC)C=CC3C2CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O.ClH.2H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;;/h3-4,7,15H,5-6H2,1-2H3;1H;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LCEKUHFBUFUSSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3H-Pyrido[3,4-b]indole, 4,9-dihydro-7-methoxy-1-methyl-, hydrochloride, hydrate (1:1:2) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.38 Ų | RDKit |
| LogP | 1.3140000000000005 | RDKit |
| 1.314 | RDKit | |
| Molar Refractivity | 80.10830000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 286.108420148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 286.76 g/mol. Edit any field — others recompute live.
