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| CAS No.: | 114084-78-5 |
|---|---|
| Name: | Ibandronic acid |
| Molecular Structure: | |
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| Formula: | C9H23NO7P2 |
| Molecular Weight: | 333.259 |
| Synonyms: | Phosphonicacid, [1-hydroxy-3-(methylpentylamino)propylidene]bis- (9CI);BPH 24;Ibandronate;[1-Hydroxy-3-(methylpentylamino)propylidene]diphosphonic acid; |
| Density: | 1.449 g/cm3 |
| Melting Point: | 113-115 ºC |
| Boiling Point: | 587.8 ºC at 760 mm |
| Flash Point: | 309.3 ºC |
| Appearance: | white solid |
| PSA: | 158.15000 |
| LogP: | 0.50000 |
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N-(n-pentyl)-N-methyl-3-aminopropionic acid
- 114084-78-5
ibandronic acid
| Conditions | Yield |
|---|---|
| With phosphonic Acid; 1-butyl-3-methylimidazolium Tetrafluoroborate; phosphorus trichloride at 75℃; for 3h; Reagent/catalyst; Green chemistry; | 90% |
| With phosphoric acid; phosphorus trichloride In chlorobenzene at 100 - 110℃; for 3h; | 6% |
| Stage #1: N-(n-pentyl)-N-methyl-3-aminopropionic acid With phosphonic Acid; phosphorus trichloride In chlorobenzene at 100℃; Stage #2: With hydrogenchloride; water for 12.5h; Product distribution / selectivity; Heating / reflux; | |
| With phosphoric acid; phosphorus trichloride In chlorobenzene at 80 - 90℃; for 4.66667 - 5.5h; Product distribution / selectivity; | |
| Stage #1: N-(n-pentyl)-N-methyl-3-aminopropionic acid With phosphoric acid; trichlorophosphate In Diethyl carbonate at 80℃; for 2h; Stage #2: With water In Diethyl carbonate at 60℃; |
- 114084-78-5
ibandronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-(N-methyl-N-pentylamino) propionic acid hydrochloride With phosphonic Acid; phosphorus trichloride In silicon oil at 20 - 80℃; for 3.41667 - 9.66667h; Stage #2: With water for 15 - 22h; Product distribution / selectivity; Heating / reflux; | |
| Stage #1: 3-(N-methyl-N-pentylamino) propionic acid hydrochloride With phosphonic Acid In formaldehyde diethyl acetal at 40℃; for 0.5h; Stage #2: With phosphorus trichloride at 40 - 58℃; for 5.08333h; | |
| Stage #1: 3-(N-methyl-N-pentylamino) propionic acid hydrochloride With phosphonic Acid In sunflower oil at 90 - 95℃; Stage #2: With phosphorus trichloride In sunflower oil at 70 - 95℃; Stage #3: With water In sunflower oil at 10 - 15℃; Product distribution / selectivity; Reflux; |
- 114084-78-5
ibandronic acid
| Conditions | Yield |
|---|---|
| Stage #1: 3-[N-(methylpentyl)amino]propionic acid hydrochloride With phosphorous acid In toluene at 70 - 75℃; Stage #2: With phosphorus trichloride In toluene at 80 - 85℃; Stage #3: With water Reflux; |
- 111-87-5
octanol
- 114084-78-5
ibandronic acid
| Conditions | Yield |
|---|---|
| With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane; N,N-dimethyl-formamide at 50 - 60℃; | 7% |
- 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 |
|---|---|
| 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; |
| Conditions | Yield |
|---|---|
| In water; acetone at 20℃; for 20.75h; Heating / reflux; | |
| In water; acetone at 20 - 92℃; for 80.8167h; |
- 114084-78-5
ibandronic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at -12 - 20℃; pH=12.5; Product distribution / selectivity; |
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Chemistry
IUPAC Name: [ 1-hydroxy-3-[ methyl ( pentyl ) amino ]-1-phosphonopropyl ] phosphonic acid
Synonyms of Ibandronic acid (CAS NO.114084-78-5): Ibandronic acid-D3 ;{ 1-Hydroxy-3-( methylpentylamino ) propylidene ]bisphosphnic Acid ; [1-Hydroxy-3-( methyl-d3-pentylamino ) propylidene ] bisphosphnic Acid ; Ibandronic ;1-Hydroxy-3-( methylpentylamino ) propylidene bisphosphonic acid ; Ibandronic acid ; P,P'-[ 1-Hydroxy-3-( methylpentylamino ) propylidene ] bisphosphonic Acid
Following is the molecular structure:
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CAS NO: 114084-78-5
Classification Code: Bone Density Conservation Agents
Molecular Formula: C9H23NO7P2
Molecular Weight: 319.2289
Melting Point: 113-115°C
Polar Surface Area: 103.15 Å2
Index of Refraction: 1.537
Molar Refractivity: 68.85 cm3
Molar Volume: 220.2 cm3
Surface Tension: 70.8 dyne/cm
Density: 1.449 g/cm3
Flash Point: 309.3 °C
Enthalpy of Vaporization: 100.74 kJ/mol
Boiling Point: 587.8 °C at 760 mmHg
Vapour Pressure: 2.88E-16 mmHg at 25°C
Uses
The uses of Ibandronic acid (CAS NO.114084-78-5):
1.Ibandronic acid (INN) or ibandronate sodium (USAN), marketed under the trade names Boniva, Bondronat and Bonviva, is a potent bisphosphonate drug used in the prevention and treatment of osteoporosis.
2.It may also be used to treat hypercalcemia (elevated blood calcium levels). It is Marketed and Manufactured by GlaxoSmithKline and Roche Laboratories.
Specification
Indications of Ibandronic acid (CAS NO.114084-78-5): Ibandronate is indicated for the treatment and prevention of osteoporosis in post-menopausal women. Men should not take ibandronate unless they are participating in clinical trials. In May 2003, the U.S. Food and Drug Administration (FDA) approved Ibandronate as a daily, 2.50 mg dose treatment for post-menopausal osteoporosis. The basis for this approval was a three-year, randomized, double-blind, placebo-controlled trial of 2,946 women suffering post-menopausal osteoporosis. The participants received either a placebo or an oral ibandronate dose (2.50 mg), or intermittently (20 mg every second day in 12 doses at the beginning of each 3-month interval). Every participant also received daily oral doses of 500 mg of calcium and 400IUs [international units] of vitamin D. At the study's conclusion, both doses significantly reduced the occurrence risk of new vertebral fractures by 50–52 per cent when compared to the effects of the placebo drug.