CAS No.17692-51-2,METERGOLINE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	17692-51-2
Name:	METERGOLINE

Formula:	C₂₅H₂₉N₃O₂
Molecular Weight:	403.524
Synonyms:	Carbamicacid, [(1,6-dimethylergolin-8b-yl)methyl]-, benzyl ester (8CI);Carbamic acid, [[(8b)-1,6-dimethylergolin-8-yl]methyl]-,phenylmethyl ester (9CI);Lysergamine, N-carboxy-9,10-dihydro-1-methyl-, benzylester (7CI);(+)-N-Carboxy-1-methyl-9,10-dihydrolysergamide benzyl ester;8b-Carbobenzyloxyaminomethyl-1,6-dimethyl-10a-ergoline;D-8b-[(Carbobenzoxyamino)methyl]-1,6-dimethyl-10a-ergoline;D-8b-[(Carboxyamino)methyl]-1,6-dimethylergolineI benzyl ester;D-N-Carbobenzoxydihydro-1-methyllysergamine I;D-N-Carboxydihydro-1-methyllysergamine I benzyl ester;D-[(4,6,6a,7,8,9,10,10a-Octahydro-4,7-dimethyl-10aa-indolo[4,3-fg]quinolin-9b-yl)methyl]carbamic acid benzyl ester;FI 6337;Liserdol;MCE;Metergolin;Metergoline;Methergoline;AHR 3009;Contralac;
EINECS:	241-686-3
Density:	1.25 g/cm³
Melting Point:	148-150 °C(lit.)
Boiling Point:	612.5 °C at 760 mmHg
Flash Point:	324.2 °C
Solubility:	0.1 M HCl: 1.4 mg/mL
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	36
PSA:	46.50000
LogP:	4.39350

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Specification

The Carbamic acid, N-[[(8β)-1,6-dimethylergolin-8-yl]methyl]-,phenylmethyl ester, with the CAS registry number 17692-51-2 and EINECS registry number 241-686-3, has the systematic name of benzyl {[(8beta)-1,6-dimethylergolin-8-yl]methyl}carbamate. It belongs to the product category of Serotonin receptor. And the molecular formula of the chemical is C₂₅H₂₉N₃O₂. What's more, it should be stored at -20°C.

The characteristics of Carbamic acid, N-[[(8β)-1,6-dimethylergolin-8-yl]methyl]-,phenylmethyl ester are as followings: (1)ACD/LogP: 4.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 2.05; (6)ACD/BCF (pH 7.4): 21.7; (7)ACD/KOC (pH 5.5): 7.94; (8)ACD/KOC (pH 7.4): 84.07; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 37.71 Å²; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 117.85 cm³; (15)Molar Volume: 320.5 cm³; (16)Polarizability: 46.72×10^-24cm³; (17)Surface Tension: 47.9 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 324.2 °C; (20)Enthalpy of Vaporization: 90.93 kJ/mol; (21)Boiling Point: 612.5 °C at 760 mmHg; (22)Vapour Pressure: 6.1E-15 mmHg at 25°C.

It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better wear suitable protective clothing while dealing with this chemical.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCc1ccccc1)NC[C@@H]3C[C@@H]4c5cccc2c5c(cn2C)C[C@H]4N(C3)C
(2)InChI: InChI=1/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1
(3)InChIKey: WZHJKEUHNJHDLS-QTGUNEKABR

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	85mg/kg (85mg/kg)	Nature. Vol. 207, Pg. 421, 1965.
mouse	LD50	intravenous	21200ug/kg (21.2mg/kg)	United States Patent Document. Vol. #4176182,
mouse	LD50	oral	430mg/kg (430mg/kg)	Nature. Vol. 207, Pg. 421, 1965.
rabbit	LD50	intravenous	20mg/kg (20mg/kg)	Nature. Vol. 207, Pg. 421, 1965.