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Molecule
Pyridoxal 5′-Phosphate Monohydrate
CAS: 41468-25-1 · C8H12NO7P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41468-25-1
- Molecular Formula
- C8H12NO7P
- Molecular Mass
- 265.16 g/mol
Identifiers
CAS Registry Number
41468-25-1
SMILES
Cc1ncc(COP(=O)(O)O)c(C=O)c1O.O
InChI Key
CEEQUQSGVRRXQI-UHFFFAOYSA-N
InChI
InChI=1S/C8H10NO6P.H2O/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;/h2-3,11H,4H2,1H3,(H2,12,13,14);1H2
Names and Synonyms
- Pyridoxal 5′-Phosphate Monohydrate Common Name
- 4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, hydrate (1:1) Synonym
- 4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, monohydrate Synonym
- Pyridoxal 5′-phosphate monohydrate Synonym
- MC 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.16 g/mol | CAS Common Chemistry |
| 265.158 g/mol | RDKit | |
| Canonical SMILES | O=CC1=C(O)C(=NC=C1COP(=O)(O)O)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C8H10NO6P.H2O/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;/h2-3,11H,4H2,1H3,(H2,12,13,14);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CEEQUQSGVRRXQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-143 °C | CAS Common Chemistry |
| Name | Pyridoxal 5′-phosphate monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 148.45 Ų | RDKit |
| 139.24 Ų | chempirical lib | |
| LogP | -0.30728 | RDKit |
| -0.3073 | RDKit | |
| Molar Refractivity | 56.47320000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 265.035138354 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
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.
External Resources
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MW = 265.16 g/mol. Edit any field — others recompute live.
