CAS No.9034-40-6,LHRH Suppliers

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Basic Information

Molecular Structure:
CAS No.:	9034-40-6
Name:	LHRH

Formula:	C₅₅H₇₅N₁₇O₁₃
Molecular Weight:	1182.33
Synonyms:	LEUTINIZING HORMONE RELEASING HORMONE;LHRH (LAMPREY III);LH-RH ACETATE;LHRH;LHRH, HUMAN;LH-RH (HUMAN) PORCINE, RAT;LH-RH LUTEINIZING HORMONE-RELEASING HORMONE;LHRH (SEA BREAM)
EINECS:	232-895-0
Density:	1.54 g/cm³
Boiling Point:	834.95°C (rough estimate)
Hazard Symbols:	T
Risk Codes:	60
Safety:	53-45
PSA:	474.63000
LogP:	1.10740

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Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Specification

The Gonadorelin, with the CAS registry number 9034-40-6, is also known as Dirigestran. Its EINECS registry number is 232-895-0. This chemical's molecular formula is C₅₅H₇₅N₁₇O₁₃ and molecular weight is 1182.29. Its IUPAC name is called N-[1-[[1-[[1-[[1-[[2-[[1-[[1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-
oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide. This chemical's classification codes are Drug / Therapeutic Agent; Hormone; Human Data; Mutation data; Reproductive Effect; TSCA Flag XU [Exempt from reporting under the Inventory Update Rule]. The product should be sealed and stored in dry place at temperature of -15°C.

Physical properties of Gonadorelin: (1)ACD/LogP: -2.03; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -5.07; (4)ACD/LogD (pH 7.4): -4.1; (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: 30; (10)#H bond donors: 19; (11)#Freely Rotating Bonds: 33; (12)Index of Refraction: 1.713; (13)Molar Refractivity: 300.85 cm³; (14)Molar Volume: 767 cm³; (15)Surface Tension: 70.1 dyne/cm; (16)Density: 1.54 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)CNC(=O)[C@H]6N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc2cncn2)Cc4c3ccccc3nc4)CO)Cc5ccc(O)cc5)CC(C)C)CCC/N=C(\N)N)CCC6
(2)InChI: InChI=1/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
(3)InChIKey: XLXSAKCOAKORKW-AQJXLSMYBN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	TDLo	parenteral	1429ng/kg (0.001429mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: HEADACHE GASTROINTESTINAL: NAUSEA OR VOMITING	Clinical Endocrinology Vol. 38, Pg. 109, 1993.
mouse	LD50	intravenous	416mg/kg (416mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 605, 1974.
mouse	LD50	oral	> 4gm/kg (4000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH	Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 605, 1974.
mouse	LD50	subcutaneous	> 3gm/kg (3000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 605, 1974.
rat	LD50	intravenous	203mg/kg (203mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 605, 1974.
rat	LD50	oral	> 3gm/kg (3000mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 605, 1974.
rat	LD50	subcutaneous	> 2gm/kg (2000mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 605, 1974.