Products Categories
CAS No.: | 79778-41-9 |
---|---|
Name: | NERIDRONATE SODIUM HYDRATE |
Article Data: | 18 |
Molecular Structure: | |
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 |
What can I do for you?
Get Best Price
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 C6H17NO7P2 and 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) | Effect | 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, |