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CAS No.: | 129318-43-0 |
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Name: | Alendronate sodium |
Molecular Structure: | |
Formula: | C4H13NO7P2.Na |
Molecular Weight: | 272.08 |
Synonyms: | 4-Amino-1-hydroxy-1,1-butanediphosphonicacid monosodium salt;4-Amino-1-hydroxybutylidene-1,1-bisphosphonic acidmonosodium salt;Alend;Alendronate sodium;Phosphonicacid, (4-amino-1-hydroxybutylidene)bis-, monosodium salt (9CI);Alendronic acid monosodium salt;Bifosa;Bonalon;Eucalen;Fosalan;Fosamac;Fosamax;Indrol;MK 217;Mavil;Monosodium alendronate;NeoBon;Onclast;Osteovan;Sodium alendronate;Alenmax; |
EINECS: | 603-329-3 |
Melting Point: | 119 °C |
Boiling Point: | 616.7oC at 760 mmHg |
Flash Point: | 326.7oC |
PSA: | 180.93000 |
LogP: | -0.46040 |
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The Phosphonic acid,P,P'-(4-amino-1-hydroxybutylidene)bis-, sodium salt (1:1) with CAS registry number of 129318-43-0 is also known as (4-Amino-1-hydroxybutylidene)bisphosphonic acid monosodium salt. The IUPAC name is Sodium (4-amino-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate. It belongs to product categories of Alendronate. In addition, the formula is C4H13NO7P2.Na and the molecular weight is 272.08.
Physical properties about Phosphonic acid,P,P'-(4-amino-1-hydroxybutylidene)bis-, sodium salt (1:1) are: (1)H-Bond Donor: 5; (2)H-Bond Acceptor: 8; (3)Rotatable Bond Count: 5; (4)Exact Mass: 270.998669; (5)MonoIsotopic Mass: 270.998669; (6)Topological Polar Surface Area: 164; (7)Heavy Atom Count: 15; (8)Complexity: 293; (9)Undefined Atom StereoCenter Count: 1; (10)Covalently-Bonded Unit Count: 2.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C(CC(O)(P(=O)(O)O)P(=O)(O)[O-])CN.[Na+]
2. InChI: InChI=1S/C4H13NO7P2.Na/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);/q;+1/p-1
3. InChIKey: CAKRAHQRJGUPIG-UHFFFAOYSA-M
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LD | oral | > 200mg/kg (200mg/kg) | International Journal of Clinical Practice, Supplement. Vol. 101, Pg. 3, 1999. | |
dog | LDLo | intravenous | 10mg/kg (10mg/kg) | BEHAVIORAL: ATAXIA GASTROINTESTINAL: NAUSEA OR VOMITING | Kiso to Rinsho. Clinical Report. Vol. 28, Pg. 3229, 1994. |
mouse | LD50 | oral | 966mg/kg (966mg/kg) | International Journal of Clinical Practice, Supplement. Vol. 101, Pg. 3, 1999. | |
rat | LD50 | oral | 552mg/kg (552mg/kg) | GASTROINTESTINAL: NECROTIC GHANGES | International Journal of Clinical Practice, Supplement. Vol. 101, Pg. 3, 1999. |
rat | LDLo | intravenous | 30mg/kg (30mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH | Kiso to Rinsho. Clinical Report. Vol. 28, Pg. 3229, 1994. |
women | TDLo | oral | 700ug/kg/7D-I (0.7mg/kg) | GASTROINTESTINAL: CHANGE IN STRUCTURE OR FUNCTION OF ESOPHAGUS GASTROINTESTINAL: OTHER CHANGES | American Journal of Gastroenterology. Vol. 90, Pg. 1889, 1995. |