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Nolatrexed Dihydrochloride
CAS: 152946-68-4 | C14H14Cl2N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
152946-68-4
Molecular Formula:
C14H14Cl2N4OS
Molecular Mass:
357.27 g/mol
Names and Synonyms:
Nolatrexed Dihydrochloride
4(1H)-Quinazolinone, 2-amino-6-methyl-5-(4-pyridinylthio)-, hydrochloride (1:2)
4(1H)-Quinazolinone, 2-amino-6-methyl-5-(4-pyridinylthio)-, dihydrochloride
AG 337
Nolatrexed dihydrochloride
Thymitaq
Identifiers:
SMILES:
Cc1ccc2[nH]c(=N)nc(O)c2c1Sc1ccncc1.Cl.Cl
InChI:
InChI=1S/C14H12N4OS.2ClH/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9;;/h2-7H,1H3,(H3,15,17,18,19);2*1H
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 | 357.27 g/mol | CAS Common Chemistry |
| 357.266 g/mol | RDKit | |
| 356.026537428 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1N=C(N)NC2=CC=C(C(SC=3C=CN=CC3)=C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N4OS.2ClH/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9;;/h2-7H,1H3,(H3,15,17,18,19);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=PJKVJJYMWOCLIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nolatrexed dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 85.65 Ų | RDKit |
| LogP | 3.4461900000000005 | RDKit |
| Molar Refractivity | 91.20620000000001 | RDKit |
