CYCLOCREATINE

The 1H-Imidazole-1-aceticacid, 2-amino-4,5-dihydro-, with the CAS registry number 35404-50-3, is also known as Cyclocreatine. It belongs to the product categories of Heterocyclic Compounds; Heterocycles; Inhibitors. This chemical's molecular formula is C₅H₉N₃O₂ and molecular weight is 143.14. What's more, its IUPAC name is 2-(2-Amino-4,5-dihydroimidazol-1-yl)acetic acid. Its classification code is Antineoplastic Agents.

Physical properties about 1H-Imidazole-1-aceticacid, 2-amino-4,5-dihydro-: (1)ACD/LogP: -2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.57; (4)ACD/LogD (pH 7.4): -4.59; (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: 5; (10)#Hbond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.14 Å²; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 33.66 cm³; (15)Molar Volume: 91.2 cm³; (16)Surface Tension: 71.2 dyne/cm; (17)Density: 1.56 g/cm³; (18)Flash Point: 165.5 °C; (19)Enthalpy of Vaporization: 65.32 kJ/mol; (20)Boiling Point: 350 °C at 760 mmHg; (21)Vapour Pressure: 7.83E-06 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CN1C(=N/CC1)\N
(2) InChI: InChI=1/C5H9N3O2/c6-5-7-1-2-8(5)3-4(9)10/h1-3H2,(H2,6,7)(H,9,10)
(3) InChIKey: AMHZIUVRYRVYBA-UHFFFAOYAM