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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
Names and Synonyms:
Pipemidic Acid
Pyrido[2,3-d]pyrimidine-6-carboxylic acid, 8-ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)-
8-Ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)pyrido[2,3-d]pyrimidine-6-carboxylic acid
Pipemidic acid
Deblaston
Uromidin
Palin
Dolcol
Uroval
Pi-Coli
Urosten
Pipedac
Memento 400
Pipurin
Tractur
1489RB
Pipeacid
Uropimid
Pipemid
Filtrax
8-Ethyl-2-(piperazin-1-yl)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid
Identifiers:
SMILES:
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21
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)
Key Properties
Melting Point
253-255 °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 | 303.32 g/mol | CAS Common Chemistry |
| 303.32200000000006 g/mol | RDKit | |
| 303.133139404 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.35 Ų | RDKit |
| LogP | -0.08079999999999998 | RDKit |
| Molar Refractivity | 81.51400000000002 | RDKit |
