Histamine Diphosphate Monohydrate

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Also known as: 6890-40-0, 2-(1h-imidazol-4-yl)ethanamine phosphate, 2-(1h-imidazol-4-yl)ethan-1-amine phosphate, 2-(1h-imidazol-4-yl)ethan-1-amine xphosphate, 73239-81-3, 2-(1h-imidazol-4-yl)ethanamine bis(phosphate) xhydrate

Molecular Formula

C₅H₁₂N₃O₄P

Molecular Weight

209.14 g/mol

InChI Key

ICXZPFDAWSIMGB-UHFFFAOYSA-N

1 2D Structure

Histamine Diphosphate Monohydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1H-imidazol-5-yl)ethanamine;phosphoric acid

2.1.2 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)

2.1.3 InChI Key

ICXZPFDAWSIMGB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(NC=N1)CCN.OP(=O)(O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6890-40-0

2. 2-(1h-imidazol-4-yl)ethanamine Phosphate

3. 2-(1h-imidazol-4-yl)ethan-1-amine Phosphate

4. 2-(1h-imidazol-4-yl)ethan-1-amine Xphosphate

5. 73239-81-3

6. 2-(1h-imidazol-4-yl)ethanamine Bis(phosphate) Xhydrate

7. 207386-84-3

8. 706-43-4

9. Schembl123244

10. Dtxsid40218980

11. 1h-imidazole-4-ethanamine Phosphate

12. Akos015901547

13. Q20817118

14. Histamine Phosphate;1h-imidazole-4-ethanamine Phosphate (1:2)

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₂N₃O₄P
Molecular Weight	209.14 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	209.05654287 g/mol
Monoisotopic Mass	209.05654287 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	115
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2