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2-(1H-imidazol-4-yl)ethan-1-amine bis(phosphoric acid) hydrate
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ChemBase ID:
133202
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Molecular Formular:
C5H17N3O9P2
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Molecular Mass:
325.150702
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Monoisotopic Mass:
325.0440024
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SMILES and InChIs
SMILES:
c1c(nc[nH]1)CCN.O.OP(=O)(O)O.OP(=O)(O)O
Canonical SMILES:
OP(=O)(O)O.OP(=O)(O)O.NCCc1nc[nH]c1.O
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
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Cite this record
CBID:133202 http://www.chembase.cn/molecule-133202.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(1H-imidazol-4-yl)ethan-1-amine bis(phosphoric acid) hydrate
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IUPAC Traditional name
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histamine bis(phosphoric acid) hydrate
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Synonyms
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Histamine bisphosphate monohydrate
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2-(4-Imidazolyl)ethylamine diphosphate salt monohydrate
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2-(4-Imidazolyl)ethylamine diphosphate salt
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Histamine diphosphate salt monohydrate
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2-(4-咪唑)乙胺 二磷酸盐
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4-咪唑乙胺 二磷酸盐 一水合物
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组胺 二磷酸盐 一水合物
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二磷酸组胺 一水合物
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CAS Number
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EC Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.456615
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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-4.3165584
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LogD (pH = 7.4)
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-2.8456826
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Log P
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-0.7009711
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Molar Refractivity
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31.6634 cm3
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Polarizability
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12.272421 Å3
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Polar Surface Area
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54.7 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent