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| CAS No.: | 66376-36-1 |
|---|---|
| Name: | Alendronic Acid |
| Article Data: | 46 |
| Molecular Structure: | |
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| Formula: | C4H13NO7P2 |
| Molecular Weight: | 249.097 |
| Synonyms: | Phosphonicacid, (4-amino-1-hydroxybutylidene)bis- (9CI);4-Amino-1-hydroxybutane-1,1-diphosphonate;4-Amino-1-hydroxybutane-1,1-diphosphonicacid;4-Amino-1-hydroxybutane-1,1-diyldiphosphonic acid;4-Amino-1-hydroxybutylidene-1,1-bis(phosphonic acid);ABDP;BPH 1;Alendronate; |
| EINECS: | 204-352-8 |
| Density: | 1.857 g/cm3 |
| Melting Point: | 230-235 °C |
| Boiling Point: | 616.7 °C at 760 mmHg |
| Flash Point: | 326.7 °C |
| Solubility: | soluble in water, easily soluble in ethanol, and almost insoluble in chloroform |
| Appearance: | white fine powder |
| PSA: | 180.93000 |
| LogP: | -0.57290 |
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- 56-12-2
4-amino-n-butyric acid
- 66376-36-1
4-amino-1-hydroxybutylidenebisphosphonic acid
| Conditions | Yield |
|---|---|
| Stage #1: 4-amino-n-butyric acid With phosphonic Acid; phosphorus trichloride In methoxybenzene at 60 - 105℃; for 5.66667 - 5.75h; Stage #2: With water In methoxybenzene at 110 - 115℃; for 5 - 6h; Reflux; | 90% |
| Stage #1: 4-amino-n-butyric acid With phosphorus trichloride In methanesulfonic acid at 80 - 85℃; Stage #2: With water In methanesulfonic acid at 105℃; for 4h; | 88% |
| Stage #1: 4-amino-n-butyric acid With phosphonic Acid; phosphorus trichloride In methanesulfonic acid at 65 - 70℃; for 18h; Stage #2: With water In methanesulfonic acid for 5h; Reflux; | 85% |
- 948317-79-1
[4-(1,3-dioxo-1,3-dihydroisoindol-2-yl)-1-hydroxy-1-phosphonobutyl]phosphonic acid
- 66376-36-1
4-amino-1-hydroxybutylidenebisphosphonic acid
| Conditions | Yield |
|---|---|
| With hydrazine hydrate In water at 20℃; for 0.5h; | 82% |
| With hydrogenchloride In water for 5.5h; Reflux; |
- 616-45-5
2-pyrrolidinon
- 66376-36-1
4-amino-1-hydroxybutylidenebisphosphonic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2-pyrrolidinon With methanesulfonic acid at 100 - 105℃; for 6h; Stage #2: With phosphorus trichloride at 75℃; for 8h; Stage #3: In water for 5h; Heating; | 72% |
- 952615-43-9
1-hydroxy-4-pent-4-ynamidobutane-1,1-diyldiphosphonic acid
- 66376-36-1
4-amino-1-hydroxybutylidenebisphosphonic acid
| Conditions | Yield |
|---|---|
| 70% |
- 69038-04-6
N-hydroxysuccinimide ester of 4-(tert-butoxycarbonylamino)butyric acid
- 66376-36-1
4-amino-1-hydroxybutylidenebisphosphonic acid
| Conditions | Yield |
|---|---|
| With tris(trimethylsilyl) phosphite In tetrahydrofuran at 50℃; for 72h; | 61% |
- 125040-13-3
tetramethyl (4-phthalimido-1-hydroxybutylidene)bisphosphonate
- 66376-36-1
4-amino-1-hydroxybutylidenebisphosphonic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 10h; Heating; |
- 10314-06-4
4-phthalimidobutyryl chloride
- 66376-36-1
4-amino-1-hydroxybutylidenebisphosphonic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; methyl phosphite; phosphorous acid trimethyl ester 1.) 80 deg C, 8 h, 2.) reflux, 20 h; Yield given. Multistep reaction; |
- 121268-17-5
sodium alendronate
- 66376-36-1
4-amino-1-hydroxybutylidenebisphosphonic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; ethanol; water at 20 - 50℃; for 2h; |
- 66376-36-1
4-amino-1-hydroxybutylidenebisphosphonic acid
| Conditions | Yield |
|---|---|
| With hydrogen bromide In water for 17h; Reflux; |
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Specification
The IUPAC name of Alendronate is (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid. With the CAS registry number 66376-36-1, it is also named as Acide alendronique. The classification codes are Bone Density Conservation Agents; Reproductive Effect. It is white fine powder which is soluble in water, easily soluble in ethanol, and almost insoluble in chloroform. When heated to decomposition it emits toxic vapors of NOx and POx. Besides, this chemical is DBPA resorption inhibitors which is mainly used for the treatment of osteoporosis. Additionally, it should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -3.52; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -7.15; (4)ACD/LogD (pH 7.4): -7.92; (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: 7; (12)Polar Surface Area: 103.15 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 45.5 cm3; (15)Molar Volume: 134.1 cm3; (16)Surface Tension: 119.3 dyne/cm; (17)Enthalpy of Vaporization: 104.87 kJ/mol; (18)Vapour Pressure: 8.72E-18 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 249.016725; (21)MonoIsotopic Mass: 249.016725; (22)Topological Polar Surface Area: 161; (23)Heavy Atom Count: 14; (24)Complexity: 257.
Preparation of Alendronate: Adding 1mol 4-aminobutyric acid to 95 °C melting 1.5mol phosphoric acid. And then dropping 2mol phosphorus trihalides in 60min. When the reactants is hardening, heat 3h more. Then adding 300ml water to hydrolysis. After cooling, pouring into 1500ml methanol. Collecting the precipitate to get the product.
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People can use the following data to convert to the molecule structure.
1. SMILES:O=P(O)(O)C(O)(CCCN)P(=O)(O)O
2. InChI:InChI=1/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
3. InChIKey:OGSPWJRAVKPPFI-UHFFFAOYAU