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CAS No.: | 138844-81-2 |
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Name: | Ibandronate sodium |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C9H22NNaO7P2 |
Molecular Weight: | 355.24 |
Synonyms: | Phosphonicacid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-, monosodium salt (9CI);BM 21.0955;Bondronat;BM 21.0955Na;Ibandronatesodium;Bonviva;Boniva;Bondronate;hydrogène {1-hydroxy-3-[méthyl(pentyl)amino]-1-phosphonopropyl}phosphonate de sodium;Natriumhydrogen-{1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonat;Phosphonic acid, (1-hydroxy-3-(methylpentylamino)propylidene)bis-, monosodium salt;phosphonic acid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-, monosodium salt;phosphonic acid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-, sodium salt (1:1);sodium hydrogen {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonate;Ibandronate Sodium Anhydrous; |
EINECS: | 682-157-0 |
Boiling Point: | 587.8 °C at 760 mmHg |
Flash Point: | 309.3 °C |
PSA: | 160.98000 |
LogP: | 0.93820 |
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The CAS registry number of Phosphonic acid,P,P'-[1-hydroxy-3-(methylpentylamino)propylidene]bis-, sodium salt (1:1) is 138844-81-2. The IUPAC name is sodium hydrogen {1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonate. In addition, the molecular formula is C9H22NNaO7P2 and the molecular weight is 341.2108. It belongs to the class of Anti-osteoporosis. The storage temperature is 2-8 °C.
Physical properties about Phosphonic acid,P,P'-[1-hydroxy-3-(methylpentylamino)propylidene]bis-, sodium salt (1:1) are: (1)ACD/LogP: -0.65; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.29; (4)ACD/LogD (pH 7.4): -5.06; (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: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 114.15 Å2; (13)Flash Point: 309.3 °C; (14)Enthalpy of Vaporization: 100.74 kJ/mol; (15)Boiling Point: 587.8 °C at 760 mmHg; (16)Vapour Pressure: 2.88E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].O=P([O-])(O)C(O)(CCN(CCCCC)C)P(=O)(O)O
(2)InChI: InChI=1/C9H23NO7P2.Na/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);/q;+1/p-1
(3)InChIKey: LXLBEOAZMZAZND-REWHXWOFAI