Mono-Guanidine Hydrogen Phosphate (5423-22-3)

The Guanidinium dihydrogen phosphate, with the CAS registry number 5423-22-3 and EINECS registry number 226-551-9, has the IUPAC name of guanidine; phosphoric acid. The molecular formula of the chemical is CH₅N₃^.H₃O₄P.

The characteristics of Guanidinium dihydrogen phosphate are as followings: (1)ACD/LogP: -2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.41; (4)ACD/LogD (pH 7.4): -6.38; (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: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.57 Å² ; (13)Flash Point: 268.1 °C; (14)Enthalpy of Vaporization: 86.71 kJ/mol; (15)Boiling Point: 158 °C at 760 mmHg; (16)Vapour Pressure: 1.41 mmHg at 25°C.

You should be cautious while dealing with this chemical. It is harmful by inhalation and if swallowed, and also irritates to eyes and skin . Therefore, you had better take the following instructions: Wear suitable gloves, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=P(O)(O)O.[N@H]=C(N)N
(2)InChI: InChI=1/CH5N3.H3O4P/c2-1(3)4;1-5(2,3)4/h(H5,2,3,4);(H3,1,2,3,4)
(3)InChIKey: CEDDGDWODCGBFQ-UHFFFAOYAV