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Molecule
N-[[5-(3-Chlorophenyl)-3-Hydroxy-2-Pyridinyl]Carbonyl]Glycine
CAS: 1000025-07-9 · C14H11ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1000025-07-9
- Molecular Formula
- C14H11ClN2O4
- Molecular Mass
- 306.71 g/mol
Identifiers
CAS Registry Number
1000025-07-9
SMILES
O=C(O)CN=C(O)c1ncc(-c2cccc(Cl)c2)cc1O
InChI Key
JGRXMPYUTJLTKT-UHFFFAOYSA-N
InChI
InChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20)
Names and Synonyms
- N-[[5-(3-Chlorophenyl)-3-Hydroxy-2-Pyridinyl]Carbonyl]Glycine Systematic Name
- Glycine, N-[[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]carbonyl]- Synonym
- N-[[5-(3-Chlorophenyl)-3-hydroxy-2-pyridinyl]carbonyl]glycine Synonym
- PG 1016548 Synonym
- Vadadustat Synonym
- AKB 6548 Synonym
- 2-[[[5-(3-Chlorophenyl)-3-hydroxypyridin-2-yl]carbonyl]amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.71 g/mol | CAS Common Chemistry |
| 306.70500000000004 g/mol | RDKit | |
| 306.705 g/mol | RDKit | |
| 306.702 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CNC(=O)C=1N=CC(=CC1O)C2=CC=CC(Cl)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=JGRXMPYUTJLTKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[[5-(3-Chlorophenyl)-3-hydroxy-2-pyridinyl]carbonyl]glycine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 103.01 Ų | RDKit |
| 102.48 Ų | chempirical lib | |
| LogP | 2.496800000000001 | RDKit |
| 2.4968 | RDKit | |
| Molar Refractivity | 78.01640000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 306.040734512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 306.71 g/mol. Edit any field — others recompute live.
