CAS No.17097-76-6,CALCIUM D-(+)-4-(2,4-DIHYDROXY-3,3-DIMETHYLBUTYLAMIDO)BUTYRATE HEMIHYDRATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	17097-76-6
Name:	CALCIUM D-(+)-4-(2,4-DIHYDROXY-3,3-DIMETHYLBUTYLAMIDO)BUTYRATE HEMIHYDRATE

Formula:	C₂₀H₃₈CaN₂O₁₀
Molecular Weight:	504.591
Synonyms:	Butanoicacid, 4-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-, calcium salt (2:1),(R)-;Butyric acid, 4-(2,4-dihydroxy-3,3-dimethylbutyramido)-, calcium salt(2:1), D-(+)- (8CI);Calcium D-(+)-homopantothenate;D-(+)-Homopantothenic acid calcium salt;Hopantenate calcium;Pantogam;
Melting Point:	165 °C
Boiling Point:	556 °C at 760 mmHg
Flash Point:	290.1 °C
PSA:	200.95000
LogP:	-0.74310

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Specification

The CAS registry number of Calcium homopantothenate is 17097-76-6. The IUPAC name is 4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate. In addition, the molecular formula is C₂₀H₃₈CaN₂O₁₀ and the molecular weight is 506.59. What's more, it belongs to the class of Drug/Therapeutic Agent. And it should be stored in a cool and dry place.

Physical properties about Calcium homopantothenate are: (1)ACD/LogP: -1.05; (2)ACD/LogD (pH 5.5): -2.02; (3)ACD/LogD (pH 7.4): -3.82; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 76.07 Å²; (12)Flash Point: 290.1 °C; (13)Enthalpy of Vaporization: 96.25 kJ/mol; (14)Boiling Point: 556 °C at 760 mmHg; (15)Vapour Pressure: 1.11E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].O=C(NCCCC([O-])=O)[C@H](O)C(C)(C)CO.[O-]C(=O)CCCNC(=O)[C@H](O)C(C)(C)CO
(2)InChI: InChI=1/2C10H19NO5.Ca/c2*1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14;/h2*8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14);/q;;+2/p-2/t2*8-;/m00./s1
(3)InChIKey: OVXZVDMCQPLHIY-AFISOYETBK

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1600mg/kg (1600mg/kg)		Yakkyoku. Pharmacy. Vol. 29, Pg. 1231, 1978.
mouse	LD50	intravenous	880mg/kg (880mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Kiso to Rinsho. Clinical Report. Vol. 18, Pg. 3626, 1984.
mouse	LD50	oral	5490mg/kg (5490mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Kiso to Rinsho. Clinical Report. Vol. 18, Pg. 3626, 1984.
mouse	LD50	subcutaneous	2600mg/kg (2600mg/kg)		Drugs in Japan Vol. 6, Pg. 788, 1982.
rat	LD50	intraperitoneal	13500mg/kg (13500mg/kg)		Yakkyoku. Pharmacy. Vol. 29, Pg. 1231, 1978.
rat	LD50	intravenous	915mg/kg (915mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Kiso to Rinsho. Clinical Report. Vol. 18, Pg. 3626, 1984.
rat	LD50	oral	13500mg/kg (13500mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Kiso to Rinsho. Clinical Report. Vol. 18, Pg. 3626, 1984.
rat	LD50	subcutaneous	5600mg/kg (5600mg/kg)		Drugs in Japan Vol. 6, Pg. 788, 1982.