Histamine diphosphate

C5H12N3O4PCAS 51-74-1209.14 g/mol

Open in Covalent MOL file
H2NNHNOPOHOHHO
PhosphatePrimary amine

Properties

Molecular formula
C5H12N3O4P
Molar mass
209.14 g/mol
Exact mass
209.0565 Da
Melting point
140 °C
logP
-1.02Crippen estimate
Polar surface area
132.5 Ų
H-bond donors / acceptors
5 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
51-74-1
SMILES
NCCc1cnc[nH]1.O=P(O)(O)O
InChIKey
ICXZPFDAWSIMGB-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N3.H3O4P/c6-2-1-5-3-7-4-8-5;1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);(H3,1,2,3,4)

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Names and synonyms

11 names
  • 1H-Imidazole-4-ethanamine, phosphate (1:2)
  • Histamine, phosphate (1:2)
  • Histamine, diphosphate
  • 4-(2-Aminoethyl)imidazole bis(dihydrogen phosphate)
  • 4-(2-Aminoethyl)imidazole di-acid phosphate
  • Histamine acid phosphate
  • Histamine phosphate
  • Histamine dihydrogen phosphate
  • Histamine biphosphate
  • Histapon
  • 2-(1H-Imidazol-4-yl)ethanamine bis(phosphate)

Work with Histamine diphosphate

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.

Histamine51-45-6Free base Histamine dihydrochloride56-92-8Salt

Similar compounds

Imidazolyl-4-ethanol872-82-247 % similar 4-Imidazolemethanol822-55-942 % similar 1H-Imidazole-5-acetic acid645-65-839 % similar 4-(Hydroxymethyl)imidazole hydrochloride32673-41-938 % similar D-Histidine351-50-838 % similar DL-Histidine4998-57-638 % similar Histidine71-00-138 % similar Carnosine305-84-038 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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