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Molecule
Amsacrine
CAS: 51264-14-3 · C21H19N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51264-14-3
- Molecular Formula
- C21H19N3O3S
- Molecular Mass
- 393.47 g/mol
Identifiers
CAS Registry Number
51264-14-3
SMILES
COc1cc(NS(C)(=O)=O)ccc1N=c1c2ccccc2[nH]c2ccccc12
InChI Key
XCPGHVQEEXUHNC-UHFFFAOYSA-N
InChI
InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
Names and Synonyms
- Amsacrine Common Name
- Methanesulfonamide, N-[4-(9-acridinylamino)-3-methoxyphenyl]- Synonym
- N-[4-(9-Acridinylamino)-3-methoxyphenyl]methanesulfonamide Synonym
- 4′-(9-Acridinylamino)methanesulfon-m-anisidide Synonym
- NSC 249992 Synonym
- AMSA Synonym
- Amsacrine Synonym
- Acridinylanisidide Synonym
- NSC 156303 Synonym
- Amsidine Synonym
- m-Amsacrine Synonym
- m-AMSA Synonym
- m-AMSA Synonym
- SN 21429 Synonym
- Amsidil Synonym
- Amsidyl Synonym
- CI 880 Synonym
- SN 11841 Synonym
- Lamasine Synonym
- Amekrin Synonym
- Amsalyo Synonym
- PH 006888 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.47 g/mol | CAS Common Chemistry |
| 393.4680000000001 g/mol | RDKit | |
| 393.468 g/mol | RDKit | |
| 393.461 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC1=CC=C(NC=2C=3C=CC=CC3N=C4C=CC=CC42)C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=XCPGHVQEEXUHNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230-240 °C | CAS Common Chemistry |
| Name | Amsacrine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 83.54999999999998 Ų | RDKit |
| 83.55 Ų | RDKit | |
| LogP | 3.933600000000002 | RDKit |
| 3.9336 | RDKit | |
| Molar Refractivity | 112.48820000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 393.11471246800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 393.47 g/mol. Edit any field — others recompute live.
