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| CAS No.: | 23297-93-0 |
|---|---|
| Name: | Histamine diphosphate |
| Molecular Structure: | |
 |
|
| Formula: | C5H9N3.2(H3PO4) |
| Molecular Weight: | 307.14 |
| Synonyms: | Histamine diphosphate monohydrate;2-(1H-imidazol-5-yl)ethanamine phosphate (1:2); |
| EINECS: | 200-118-4 |
| Melting Point: | 132-133 °C |
| Boiling Point: | 331 °C at 760 mmHg |
| Flash Point: | 180.3 °C |
| Appearance: | White crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38-42/43-22 |
| Safety: | 26-36-36/37-22 |
| PSA: | 229.84000 |
| LogP: | -1.24600 |
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Specification
The Histamine diphosphate, with the CAS registry number 23297-93-0, has the systematic name of 2-(1H-imidazol-5-yl)ethanamine phosphate (1:2). It is a kind of white crystalline powder, and belongs to the following product categories: Heterocycles; Heterocyclic Compounds; Amino acid salt. And the molecular formula of the chemical is C5H9N3.2(H3PO4).
The characteristics of Histamine diphosphate are as followings: (1)ACD/LogP: -0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.41; (4)ACD/LogD (pH 7.4): -3.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 21.06 Å2 ; (13)Flash Point: 180.3 °C; (14)Enthalpy of Vaporization: 57.36 kJ/mol; (15)Boiling Point: 331 °C at 760 mmHg; (16)Vapour Pressure: 0.00016 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=P(O)(O)O.O=P(O)(O)O.n1cc(nc1)CCN
(2)InChI: O=P(O)(O)O.O=P(O)(O)O.n1cc(nc1)CCN
(3)InChIKey: ZHIBQGJKHVBLJJ-UHFFFAOYAX