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| CAS No.: | 138926-19-9 |
|---|---|
| Name: | [1-Hydroxy-3-(methylpentylamino)-propylidene]bisphosphonic acid sodium salt |
| Article Data: | 20 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H24NNaO8P2 |
| Molecular Weight: | 341.213 |
| Synonyms: | Phosphonicacid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-, monosodium salt,monohydrate (9CI);BM 21.0955Na.H2O;BM 21.0955 . Na . H2O;Monosodiumibandronate monohydrate;Sodium trihydrogen (1-hydroxy-3-(methylpentylamino)propylidene)diphosphonate, monohydrate; |
| EINECS: | 639-757-2 |
| Density: | == |
| Melting Point: | 84 °C (dec) |
| Boiling Point: | 587.8 °C at 760 mmHg |
| Flash Point: | 309.3 °C |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 40 |
| Safety: | 22-36 |
| PSA: | 170.21000 |
| LogP: | 0.87390 |
- 144851-82-1METHYL2-AMINO-3-FLUOROBENZOATE
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- 138926-19-9
ibandronate monosodium
| Conditions | Yield |
|---|---|
| Stage #1: 3-(N-methyl-N-pentylamino) propionic acid hydrochloride With phosphonic Acid at 25 - 30℃; for 0.166667h; Large scale; Stage #2: With trichlorophosphate In water; toluene at 60 - 105℃; for 12h; Large scale; Stage #3: With sodium hydroxide In methanol at 40℃; for 2h; pH=4.1 - 4.3; Temperature; Large scale; | 93.6% |
| Stage #1: 3-(N-methyl-N-pentylamino) propionic acid hydrochloride With methanesulfonic acid; phosphoric acid at 50 - 55℃; for 0.5h; Stage #2: With phosphorus trichloride at 20 - 67℃; for 24h; Stage #3: With methanesulfonic acid; sodium hydroxide In methanol; water at 20 - 25℃; for 8h; pH=~ 4.4 - 4.5; | 92% |
| Stage #1: 3-(N-methyl-N-pentylamino) propionic acid hydrochloride With phosphonic Acid at 60 - 65℃; Inert atmosphere; Stage #2: With phosphorus trichloride at 60 - 75℃; | 82.23% |
- 1310-73-2
sodium hydroxide
- 138926-19-9
ibandronate monosodium
| Conditions | Yield |
|---|---|
| Stage #1: 3-(N-methyl-N-pentylamino) propionic acid hydrochloride With phosphoric acid; phosphorus trichloride In methanesulfonic acid; chlorobenzene at 75 - 100℃; for 2.16667 - 5h; Stage #2: sodium hydroxide With water In methanol at 0 - 10℃; for 4 - 5h; Product distribution / selectivity; | |
| Stage #1: 3-(N-methyl-N-pentylamino) propionic acid hydrochloride With phosphoric acid; phosphorus trichloride In cyclohexane at 5 - 28℃; for 6h; Stage #2: sodium hydroxide In methanol; water at 4 - 5℃; for 12h; Product distribution / selectivity; | |
| Stage #1: 3-(N-methyl-N-pentylamino) propionic acid hydrochloride With phosphoric acid; phosphorus trichloride In methoxybenzene at 84 - 95℃; for 63h; Stage #2: sodium hydroxide In methanol; water at 3 - 5℃; for 9.75h; Product distribution / selectivity; | |
| Stage #1: 3-(N-methyl-N-pentylamino) propionic acid hydrochloride With phosphorus trichloride In para-chlorotoluene at 80 - 84℃; for 1.58333h; Stage #2: With phosphoric acid In para-chlorotoluene at 45 - 97℃; for 2.5h; Stage #3: sodium hydroxide In ethanol; water at 4 - 5℃; for 8h; Product distribution / selectivity; |
- 114084-78-5
ibandronic acid
- 138926-19-9
ibandronate monosodium
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water pH=4.3 - 4.4; Product distribution / selectivity; | |
| With sodium hydroxide In water; isopropyl alcohol for 0.5 - 4h; pH=3.93 - 4.14; Product distribution / selectivity; Heating / reflux; | |
| With sodium hydroxide In water; isopropyl alcohol at 0 - 70℃; for 16h; |
| Conditions | Yield |
|---|---|
| Stage #1: ibanic acid chloride With N-ethylmorpholine;; phosphonic Acid In chlorobenzene at 50 - 80℃; for 3.33333h; Stage #2: With water In chlorobenzene for 4h; Heating / reflux; Stage #3: sodium hydroxide With N-ethylmorpholine; In water at 80℃; pH=4.3 - 4.4; |
| Conditions | Yield |
|---|---|
| In isopropyl alcohol at 20℃; for 20h; Product distribution / selectivity; Heating / reflux; |
| Conditions | Yield |
|---|---|
| Stage #1: sodium hydroxide; ibandronic acid In water at 72℃; Stage #2: In water; isopropyl alcohol at -2 - 0℃; for 17h; |
| Conditions | Yield |
|---|---|
| In butan-1-ol at 20 - 114℃; for 19h; | |
| In isopropyl alcohol at 20℃; for 20h; Product distribution / selectivity; Heating / reflux; | |
| In propan-1-ol at 20℃; for 20h; Product distribution / selectivity; Heating / reflux; |
- 1263180-40-0
1-hydroxy-3-(N-methylpentylamino)propylidene bisphosphonic acid hydrochloride
- 138926-19-9
ibandronate monosodium
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water pH=4.4 - 4.5; |
- 138926-19-9
ibandronate monosodium
| Conditions | Yield |
|---|---|
| With phosphonic Acid; tetra-(n-butyl)ammonium iodide; phosphorus trichloride In acetonitrile at 90℃; Temperature; Reagent/catalyst; |
- 138926-19-9
ibandronate monosodium
| Conditions | Yield |
|---|---|
| With potassium fluoride; water In isopropyl alcohol; acetone at 56℃; for 4 - 6h; Product distribution / selectivity; Heating / reflux; | 94.1% |
| With potassium fluoride In isopropyl alcohol Product distribution / selectivity; Heating / reflux; |
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Chemistry
Structure of Ibandronate sodium (CAS NO.138926-19-9):
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IUPAC Name: sodium hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate hydrate
Empirical Formula: C9H24NNaO8P2
Molecular Weight: 359.2261
Melting Point: 84°C (dec)
Boiling Point: 587.8 °C at 760 mmHg
Flash Point: 309.3 °C
Enthalpy of Vaporization: 100.74 kJ/mol
Vapour Pressure: 2.88E-16 mmHg at 25°C
Physical Appearance: White Crystalline Powder
Product Categories: Bone resorption inhibitor;anti-osteoporosis;Intermediates & Fine Chemicals;Pharmaceuticals;API's;Ibandronate
Uses
Inhibits bone resorption as a sodium salt and complexed with technetium Tc 99m for bone imaging. The monophosphonates are not active. Biphosphonates are used in disorders affecting the skeleton such as asteoporosis, metastatic disease, and Paget d.
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 40
R40:Limited evidence of a carcinogenic effect.
Safety Statements: 22-36
S22:Do not breathe dust.
S36:Wear suitable protective clothing.
Specification
Ibandronate sodium , its cas register number is 138926-19-9. It also can be called Ibandronate sodium ; Sodium trihydrogen (1-hydroxy-3-
(methylpentylamino)propylidene)diphosphonate, monohydrate ; UNII-J12U072QL0 .