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

• ChemBase ID: 133202
• Molecular Formular: C5H17N3O9P2
• Molecular Mass: 325.150702
• Monoisotopic Mass: 325.0440024
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-4-yl)ethan-1-amine bis(phosphoric acid) hydrate
• IUPAC Traditional name: histamine bis(phosphoric acid) hydrate
• Synonyms: Histamine bisphosphate monohydrate; 2-(4-Imidazolyl)ethylamine diphosphate salt monohydrate; 2-(4-Imidazolyl)ethylamine diphosphate salt; Histamine diphosphate salt monohydrate; 2-(4-咪唑)乙胺 二磷酸盐; 4-咪唑乙胺 二磷酸盐 一水合物; 组胺 二磷酸盐 一水合物; 二磷酸组胺 一水合物

Database IDs

• CAS Number: 51-74-1
• EC Number: 200-118-4
• MDL Number: MFCD00150816
• Beilstein Number: 3744619
• PubChem SID: 24877940; 162227479
• PubChem CID: 16216956

CALCULATED PROPERTIES

• Acid pKa: 14.456615
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.3165584
• LogD (pH = 7.4): -2.8456826
• Log P: -0.7009711
• Molar Refractivity: 31.6634 cm^3
• Polarizability: 12.272421 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132 °C

Safety Information

• RTECS: NI5425000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-42/43
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (NT)
• Empirical Formula (Hill Notation): C5H9N3 · 2H3PO4 · H2O

DETAILS

Sigma Aldrich - 53310

Packaging
5, 25 g in glass bottle