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Molecule
Pipemidic Acid
CAS: 51940-44-4 · C14H17N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51940-44-4
- Molecular Formula
- C14H17N5O3
- Molecular Mass
- 303.32 g/mol
Identifiers
CAS Registry Number
51940-44-4
SMILES
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21
InChI Key
JOHZPMXAZQZXHR-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)
Names and Synonyms
- Pipemidic Acid Common Name
- Pyrido[2,3-d]pyrimidine-6-carboxylic acid, 8-ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)- Synonym
- 8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid Synonym
- Pipemidic acid Synonym
- Deblaston Synonym
- Uromidin Synonym
- Palin Synonym
- Dolcol Synonym
- Uroval Synonym
- Pi-Coli Synonym
- Urosten Synonym
- Pipedac Synonym
- Memento 400 Synonym
- Pipurin Synonym
- Tractur Synonym
- 1489RB Synonym
- Pipeacid Synonym
- Uropimid Synonym
- Pipemid Synonym
- Filtrax Synonym
- 8-Ethyl-2-(piperazin-1-yl)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.32 g/mol | CAS Common Chemistry |
| 303.32200000000006 g/mol | RDKit | |
| 303.322 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=NC(=NC=C2C1=O)N3CCNCC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=JOHZPMXAZQZXHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253-255 °C | CAS Common Chemistry |
| Name | Pipemidic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.35 Ų | RDKit |
| 106.13 Ų | chempirical lib | |
| LogP | -0.08079999999999998 | RDKit |
| -0.0808 | RDKit | |
| Molar Refractivity | 81.51400000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 303.133139404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 303.32 g/mol. Edit any field — others recompute live.
