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Molecule
N-Desmethylclozapine
CAS: 6104-71-8 · C17H17ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6104-71-8
- Molecular Formula
- C17H17ClN4
- Molecular Mass
- 312.80 g/mol
Identifiers
CAS Registry Number
6104-71-8
SMILES
Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChI Key
JNNOSTQEZICQQP-UHFFFAOYSA-N
InChI
InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
Names and Synonyms
- N-Desmethylclozapine Common Name
- 5H-Dibenzo[b,e][1,4]diazepine, 8-chloro-11-(1-piperazinyl)- Synonym
- 8-Chloro-11-(1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine Synonym
- Desmethylclozapine Synonym
- Norclozapine Synonym
- N-Desmethylclozapine Synonym
- N-Demethylclozapine Synonym
- Demethylclozapine Synonym
- ACP 104 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.80 g/mol | CAS Common Chemistry |
| 312.804 g/mol | RDKit | |
| 312.801 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C2NC=3C=CC=CC3C(=NC2=C1)N4CCNCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JNNOSTQEZICQQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Desmethylclozapine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.66 Ų | RDKit |
| 39.43 Ų | chempirical lib | |
| LogP | 3.3805000000000023 | RDKit |
| 3.3805 | RDKit | |
| Molar Refractivity | 91.81640000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 312.114174224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 312.80 g/mol. Edit any field — others recompute live.
