The Tris(hydroxymethyl)aminomethane phosphate, with the CAS registry number 6992-39-8 and EINECS registry number 230-260-2, has the systematic name of 2-amino-2-(hydroxymethyl)propane-1,3-diol phosphate (salt). It is a kind of white fine crystalline powder, and the molecular formula of the chemical is C4H14NO7P. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.
The characteristics of Tris(hydroxymethyl)aminomethane phosphate are as followings: (1)ACD/LogP: -1.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.43; (4)ACD/LogD (pH 7.4): -3.51; (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: 4; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 30.93 Å2; (13)Flash Point: 169.7 °C; (14)Enthalpy of Vaporization: 69.73 kJ/mol; (15)Boiling Point: 357 °C at 760 mmHg; (16)Vapour Pressure: 1.57E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=P(O)(O)O.OCC(N)(CO)CO
(2)InChI: InChI=1/C4H11NO3.H3O4P/c5-4(1-6,2-7)3-8;1-5(2,3)4/h6-8H,1-3,5H2;(H3,1,2,3,4)
(3)InChIKey: JLEXUIVKURIPFI-UHFFFAOYAC
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