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Molecule
4-[2-(2-Amino-4,7-Dihydro-4-Oxo-3H-Pyrrolo[2,3-D]Pyrimidin-5-Yl)Ethyl]Benzoic Acid
CAS: 137281-39-1 · C15H14N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137281-39-1
- Molecular Formula
- C15H14N4O3
- Molecular Mass
- 298.30 g/mol
Identifiers
CAS Registry Number
137281-39-1
SMILES
N=c1nc(O)c2c(CCc3ccc(C(=O)O)cc3)c[nH]c2[nH]1
InChI Key
AIZPFZIKHIJCQX-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)
Names and Synonyms
- 4-[2-(2-Amino-4,7-Dihydro-4-Oxo-3H-Pyrrolo[2,3-D]Pyrimidin-5-Yl)Ethyl]Benzoic Acid Synonym
- Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]- Synonym
- Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]- Synonym
- 1H-Pyrrolo[2,3-d]pyrimidine, benzoic acid deriv. Synonym
- 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid Synonym
- Pemetrexed acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.30 g/mol | CAS Common Chemistry |
| 298.30199999999996 g/mol | RDKit | |
| 298.302 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)CCC2=CNC=3NC(=NC(=O)C23)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=AIZPFZIKHIJCQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 125.85 Ų | RDKit |
| LogP | 1.55947 | RDKit |
| 1.5595 | RDKit | |
| Molar Refractivity | 78.77320000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 298.106590308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 298.30 g/mol. Edit any field — others recompute live.
