CAS No.138330-18-4,INCADRONATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	138330-18-4
Name:	INCADRONATE

Formula:	C₈H₁₇NNa₂O₆P₂
Molecular Weight:	331.15
Synonyms:	Phosphonicacid, [(cycloheptylamino)methylene]bis-, disodium salt (9CI);Bisphonal;Incadronate;Incadronate disodium;YM 175;
Boiling Point:	551.5 °C at 760 mmHg
Flash Point:	287.4 °C
PSA:	152.37000
LogP:	2.20510

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Specification

The Phosphonic acid,P,P'-[(cycloheptylamino)methylene]bis-, sodium salt (1:2) is an organic compound with the formula C₈H₁₇NNa₂O₆P₂. The IUPAC name of this chemical is disodium[2-cycloheptyl-1-[hydroxy(oxido)phosphoryl]ethyl]-hydroxyphosphinate. With the CAS registry number 138330-18-4, it is also named as Cimadronate. The product's classification codes are Bone Density Conservation Agents; Drug / Therapeutic Agent; Reproductive Effect.

Physical properties about Phosphonic acid,P,P'-[(cycloheptylamino)methylene]bis-, sodium salt (1:2) are: (1)ACD/LogP: -0.61; (2)ACD/LogD (pH 5.5): -5.12; (3)ACD/LogD (pH 7.4): -5.6; (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: 4; (11)Polar Surface Area: 112.68 Å²; (12)Flash Point: 287.4 °C; (13)Enthalpy of Vaporization: 90.96 kJ/mol; (14)Boiling Point: 551.5 °C at 760 mmHg; (15)Vapour Pressure: 1.28E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[O-]P(=O)(O)C(CC1CCCCCC1)P([O-])(=O)O
(2)InChI: InChI=1/C9H20O6P2.2Na/c10-16(11,12)9(17(13,14)15)7-8-5-3-1-2-4-6-8;;/h8-9H,1-7H2,(H2,10,11,12)(H2,13,14,15);;/q;2*+1/p-2
(3)InChIKey: RLIRIVMEKVNVQX-NUQVWONBAL
(4)Std. InChI: InChI=1S/C9H20O6P2.2Na/c10-16(11,12)9(17(13,14)15)7-8-5-3-1-2-4-6-8;;/h8-9H,1-7H2,(H2,10,11,12)(H2,13,14,15);;/q;2*+1/p-2
(5)Std. InChIKey: RLIRIVMEKVNVQX-UHFFFAOYSA-L

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD	intravenous	> 10mg/kg (10mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: NAUSEA OR VOMITING	Journal of Toxicological Sciences. Vol. 20(Suppl,
mouse	LD50	intravenous	16mg/kg (16mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 684, 1998.
rat	LD50	intravenous	21mg/kg (21mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Journal of Toxicological Sciences. Vol. 20(Suppl,