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Molecule
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
Identifiers
CAS Registry Number
183204-72-0
SMILES
Cl.N=C1CCCN1Cc1nc(O)nc(O)c1Cl
InChI Key
KGHYQYACJRXCAT-UHFFFAOYSA-N
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
Names and Synonyms
- Tipiracil Hydrochloride Common Name
- 2,4(1H,3H)-Pyrimidinedione, 5-chloro-6-[(2-imino-1-pyrrolidinyl)methyl]-, hydrochloride (1:1) Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5-chloro-6-[(2-imino-1-pyrrolidinyl)methyl]-, monohydrochloride Synonym
- TPI hydrochloride Synonym
- TAS 1-462 Synonym
- Tipiracil hydrochloride Synonym
- 5-Chloro-6-[(2-iminopyrrolidin-1-yl)methyl]pyrimidine-2,4(1H,3H)-dione hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.13 g/mol | CAS Common Chemistry |
| 279.127 g/mol | RDKit | |
| 279.121 g/mol | chempirical lib | |
| 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 |
| 93.33 Ų | RDKit | |
| LogP | 1.5360699999999996 | RDKit |
| 1.5361 | RDKit | |
| Molar Refractivity | 64.99030000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 278.033730984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
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MW = 279.13 g/mol. Edit any field — others recompute live.
