Pyridoxal 5′-phosphate monohydrate

C₈H₁₂NO₇PCAS 41468-25-1265.16 g/mol

Properties

Molecular formula: C₈H₁₂NO₇P
Molar mass: 265.16 g/mol
Exact mass: 265.0351 Da
Melting point: 140–143 °C
logP: -0.31Crippen estimate
Polar surface area: 148.4 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 4

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number

41468-25-1

SMILES

Cc1ncc(COP(=O)(O)O)c(C=O)c1O.O

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, hydrate (1:1)
4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, monohydrate
MC 1
Pyridoxal 5'-phosphate monohydrate

Work with Pyridoxal 5′-phosphate monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Pyridoxal phosphate54-47-7Anhydrous

Similar compounds

Pyridoxal hydrochloride65-22-553 % similar Vitamin B68059-24-345 % similar Pyridoxine65-23-635 % similar 4-Deoxypyridoxine148-51-633 % similar Pyridoxine hydrochloride58-56-033 % similar Pyritinol1098-97-132 % similar Pyritinol hydrochloride10049-83-931 % similar 4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride524-36-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook