CAS No.79778-41-9,NERIDRONATE SODIUM HYDRATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	79778-41-9
Name:	NERIDRONATE SODIUM HYDRATE
Article Data:	18

Formula:	C₆H₁₇NO₇P₂
Molecular Weight:	277.151
Synonyms:	6-Amino-1-hydroxyhexylidene bisphosphonic acid;
EINECS:	200-258-5
Density:	1.658 g/cm³
Melting Point:	245°
Boiling Point:	600.1 °C at 760 mmHg
Flash Point:	316.7 °C
Appearance:	white solid
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	180.93000
LogP:	0.20730

Total:34 Page 1 of 1 1

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Specification

The Phosphonic acid,P,P'-(6-amino-1-hydroxyhexylidene)bis-, with the CAS registry number of 79778-41-9, is also known as 6-Amino-1-hydroxyhexylidene bisphosphonic acid. This chemical's molecular formula is C₆H₁₇NO₇P₂and molecular weight is 277.15. What's more, its IUPAC name is (6-Amino-1-hydroxy-1-phosphonohexyl)phosphonic acid. when you are dealing with this chemical, you should be very careful. It is harmful if swallowed.

Physical properties about the Phosphonic acid,P,P'-(6-amino-1-hydroxyhexylidene)bis- are: (1)ACD/LogP: -3.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -6.95; (4)ACD/LogD (pH 7.4): -7.71; (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: 8; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 103.15 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 54.76 cm³; (15)Molar Volume: 167.1 cm³; (16)Surface Tension: 95.7 dyne/cm; (17)Density: 1.658 g/cm³; (18)Flash Point: 316.7 °C; (19)Enthalpy of Vaporization: 102.49 kJ/mol; (20)Boiling Point: 600.1 °C at 760 mmHg; (21)Vapour Pressure: 6.66E-17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES:O=P(O)(O)C(O)(CCCCCN)P(=O)(O)O
(2) InChI:InChI=1/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
(3) InChIKey:PUUSSSIBPPTKTP-UHFFFAOYAG

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	650mg/kg (650mg/kg)	British UK Patent Application. Vol. #2096889,
mouse	LD50	intravenous	85mg/kg (85mg/kg)	British UK Patent Application. Vol. #2096889,
mouse	LD50	oral	> 2gm/kg (2000mg/kg)	British UK Patent Application. Vol. #2096889,