Back to Search
Tipiracil Hydrochloride
CAS: 183204-72-0 | C9H12Cl2N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
183204-72-0
Molecular Formula:
C9H12Cl2N4O2
Molecular Mass:
279.13 g/mol
Names and Synonyms:
Tipiracil Hydrochloride
2,4(1H,3H)-Pyrimidinedione, 5-chloro-6-[(2-imino-1-pyrrolidinyl)methyl]-, hydrochloride (1:1)
2,4(1H,3H)-Pyrimidinedione, 5-chloro-6-[(2-imino-1-pyrrolidinyl)methyl]-, monohydrochloride
TPI hydrochloride
TAS 1-462
Tipiracil hydrochloride
5-Chloro-6-[(2-iminopyrrolidin-1-yl)methyl]pyrimidine-2,4(1H,3H)-dione hydrochloride
Identifiers:
SMILES:
Cl.N=C1CCCN1Cc1nc(O)nc(O)c1Cl
InChI:
InChI=1S/C9H11ClN4O2.ClH/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11;/h11H,1-4H2,(H2,12,13,15,16);1H
Key Properties
Melting Point
245 °C (decomp)
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 | 279.13 g/mol | CAS Common Chemistry |
| 279.127 g/mol | RDKit | |
| 278.033730984 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1NC(=O)C(Cl)=C(N1)CN2C(=N)CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClN4O2.ClH/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11;/h11H,1-4H2,(H2,12,13,15,16);1H | CAS Common Chemistry |
| InChI Key | InChIKey=KGHYQYACJRXCAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C (decomp) | CAS Common Chemistry |
| Name | Tipiracil hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.33000000000001 Ų | RDKit |
| LogP | 1.5360699999999996 | RDKit |
| Molar Refractivity | 64.99030000000002 | RDKit |
