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Molecule
Pteroic Acid
CAS: 119-24-4 · C14H12N6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119-24-4
- Molecular Formula
- C14H12N6O3
- Molecular Mass
- 312.29 g/mol
Identifiers
CAS Registry Number
119-24-4
SMILES
N=c1nc(O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1
InChI Key
JOAQINSXLLMRCV-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
Names and Synonyms
- Pteroic Acid Common Name
- Benzoic acid, 4-[[(2-amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]- Synonym
- Pteroic acid Synonym
- Benzoic acid, 4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]- Synonym
- Benzoic acid, p-[[(2-amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]- Synonym
- 4-[[(2-Amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoic acid Synonym
- p-[(2-Amino-4-hydroxy-6-pteridylmethyl)amino]benzoic acid Synonym
- NSC 14972 Synonym
- Pyrofolic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.29 g/mol | CAS Common Chemistry |
| 312.289 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)NCC=2N=C3C(=O)N=C(N=C3NC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=JOAQINSXLLMRCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >400 °C | CAS Common Chemistry |
| Name | Pteroic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 147.87 Ų | RDKit |
| LogP | 0.8482700000000001 | RDKit |
| 0.8483 | RDKit | |
| Molar Refractivity | 79.9312 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 312.097088244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 312.29 g/mol. Edit any field — others recompute live.
