1H-Purine-2,6-dione,3,9-dihydro-1,3-dimethyl-, hydrate (1:1) (5967-84-0)

The Theophylline monohydrate, with the cas registry number 5967-84-0 and EINECS registry number 200-385-7, has the systematic name of 1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione hydrate (1:1). And the molecular formula of the chemical is C₇H₈N₄O₂^.H₂O.

The characteristics of this chemical are as followings: (1)ACD/LogP: -0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.18; (4)ACD/LogD (pH 7.4): -0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.11; (8)ACD/KOC (pH 7.4): 18.01; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 58.44 Å² ; (13)Flash Point: 228.4 °C; (14)Enthalpy of Vaporization: 71.36 kJ/mol; (15)Boiling Point: 454.1 °C at 760 mmHg; (16)Vapour Pressure: 1.96E-08 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: It is toxic by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and do not breathe dust.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2N(c1ncnc1C(=O)N2C)C.O
(2)InChI: InChI=1/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2
(3)InChIKey: INQSMEFCAIHTJG-UHFFFAOYAI