6190-39-2

The MT 300, with the CAS registry number of 6190-39-2, is also known as Dihydroergotamine methanesulfonate salt and Dihydroergotamine mesylate. It belongs to the product categories of Organics; Ergot Alkaloids; Neurobiology; Pharmacologicals; Adrenoceptor. Its EINECS registry number is 228-235-6. This chemical's molecular formula is C₃₄H₄₁N₅O₈S and molecular weight is 679.78. What's more, its systematic name is called (5'α, 10α)-5'-Benzyl-12'-hydroxy-2'-methyl-3', 6', 18-trioxo-9, 10-dihydroergotaman methanesulfonate (1:1). This chemical's classification codes are Anti-adrenergic; Drug / Therapeutic Agent.

Physical properties about MT 300 are: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.61; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 9.44; (7)ACD/KOC (pH 5.5): 2.41; (8)ACD/KOC (pH 7.4): 66.11; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 87.56 Å²; (13)Flash Point: 497.8 °C; (14)Enthalpy of Vaporization: 136.99 kJ/mol; (15)Boiling Point: 899.5 °C at 760 mmHg; (16)Vapour Pressure: 8.09E-35 mmHg at 25 °C; (17)Melting Point: 232 °C.

When you are using this chemical, please be cautious about it as the following: as a chemical, it is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(O)C.O=C3N1CCC[C@H]1[C@]2(O)O[C@](C(=O)N2[C@H]3Cc4ccccc4)(NC(=O)[C@@H]7C[C@@H]8c5cccc6c5c(cn6)C[C@H]8N(C)C7)C
(2) InChI: InChI=1/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1
(3) InChIKey: ADYPXRFPBQGGAH-UMYZUSPBBV

The toxicity data is as follows: