CAS 51-74-1|histamine bis(phosphoric acid) hydrate|2-(4-咪唑)乙胺二磷酸盐|4-咪唑乙胺二磷酸盐一水合物|二磷酸组胺一水合物|组胺二磷酸盐一水合物|Histamine bisphosphate monohydrate|2-(1H-imidazol-4...

General Information

Structure

Molecular Formula

C₅H₁₇N₃O₉P₂

Molecular Mass

325.150702

Exact Mass

325.0440024

Charge

InChI

InChI=1S/C5H9N3.2H3O4P.H2O/c6-2-1-5-3-7-4-8-5;2*1-5(2,3)4;/h3-4H,1-2,6H2,(H,7,8);2*(H3,1,2,3,4);1H2

InChIKey

CNSGLKZGHLZDHQ-UHFFFAOYSA-N

Canonic Smiles

OP(=O)(O)O.OP(=O)(O)O.NCCc1nc[nH]c1.O

Isomeric Smiles

c1c(nc[nH]1)CCN.O.OP(=O)(O)O.OP(=O)(O)O

Calculated Properties

JChem

Acid pKa

14.456615

H Acceptors

H Donor

LogD (pH = 5.5)

-4.3165584

LogD (pH = 7.4)

-2.8456826

Log P

-0.7009711

Molar Refractivity

31.6634

Polarizability

12.272421

Polar Surface Area

54.7

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

histamine bis(phosphoric acid) hydrate

Synonyms

2-(4-咪唑)乙胺二磷酸盐二磷酸组胺一水合物4-咪唑乙胺二磷酸盐一水合物组胺二磷酸盐一水合物Histamine bisphosphate monohydrate2-(4-Imidazolyl)ethylamine diphosphate salt monohydrateHistamine diphosphate salt monohydrate2-(4-Imidazolyl)ethylamine diphosphate salt

IUPAC name

2-(1H-imidazol-4-yl)ethan-1-amine bis(phosphoric acid) hydrate

Names and Identifiers

Registration numbers

Beilstein Number

CAS Number

EC Number

MDL Number