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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
Names and Synonyms:
Amsacrine
Methanesulfonamide, N-[4-(9-acridinylamino)-3-methoxyphenyl]-
N-[4-(9-Acridinylamino)-3-methoxyphenyl]methanesulfonamide
4′-(9-Acridinylamino)methanesulfon-m-anisidide
NSC 249992
AMSA
Amsacrine
Acridinylanisidide
NSC 156303
Amsidine
m-Amsacrine
m-AMSA
m-AMSA
SN 21429
Amsidil
Amsidyl
CI 880
SN 11841
Lamasine
Amekrin
Amsalyo
PH 006888
Identifiers:
SMILES:
COc1cc(NS(C)(=O)=O)ccc1N=c1c2ccccc2[nH]c2ccccc12
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)
Key Properties
Melting Point
230-240 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
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 |
|---|
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 | 393.47 g/mol | CAS Common Chemistry |
| 393.4680000000001 g/mol | RDKit | |
| 393.11471246800005 g/mol | RDKit | |
| 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 |
| LogP | 3.933600000000002 | RDKit |
| Molar Refractivity | 112.48820000000002 | RDKit |
