MICROCYSTIN RR

The Microcystin RR (9CI), with the CAS registry number 111755-37-4, is also known as 3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-. It belongs to the product categories of Cyanobacterial Toxins; Application Index; Cell Signaling Enzymes; Alpha Sort;M;MAlphabetic; METI - MZChemical Class; Natural Compounds;Other; Volatiles/ Semivolatiles. This chemical's molecular formula is C₁₄H₁₃ClN₄ and molecular weight is 272.7328. What's more, its systematic name is 7-Chloro-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine.

Physical properties about Microcystin RR (9CI) are: (1)ACD/LogP: 1.69; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.2; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 3.69; (6)ACD/BCF (pH 7.4): 11.11; (7)ACD/KOC (pH 5.5): 64.36; (8)ACD/KOC (pH 7.4): 193.61; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.89 Å²; (13)Index of Refraction: 1.686; (14) Molar Refractivity: 76.04 cm³; (15)Molar Volume: 199.7 cm³; (16)Polarizability: 30.14×10^-24cm³; (17)Surface Tension: 49.8 dyne/cm; (18)Density: 1.36 g/cm³; (19)Flash Point: 265 °C; (20)Enthalpy of Vaporization: 78.63 kJ/mol; (21)Boiling Point: 514.6 °C at 760 mmHg; (22)Vapour Pressure: 1.06E-10 mmHg at 25 °C.

When you are dealing with Microcystin RR (9CI), you should be very careful. First, this chemical is irritating to eyes, respiratory system and skin. And in case of contacinting with eyes, you should rinse immediately with plenty of water and seek medical advice. Second, it is danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. Third, it is highly flammable, so it should be kept away from sources of ignition. Remember no smoking. Last but not least, it may cause sensitisation by skin contact. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible)

You can still convert the following datas into molecular structure:
(1) SMILES: Clc3cc\1c(/N=C(/NC)C/N=C/1c2cccn2)cc3
(2) InChI: InChI=1/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)
(3) InChIKey: LEAKQIXYSHIHCW-UHFFFAOYAH