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CAS No.: | 1990-07-4 |
---|---|
Name: | Butyric acid, 4-(2,4-dihydroxy-3,3-dimethylbutyramido)-, calcium salt (2:1) (8CI) |
Molecular Structure: | |
Formula: | C10H19 N O5 . 1/2 Ca |
Molecular Weight: | 504.591 |
Synonyms: | Butyricacid, 4-(2,4-dihydroxy-3,3-dimethylbutyramido)-, calcium salt (2:1) (8CI);Butyric acid, 4-(2,4-dihydroxy-3,3-dimethylbutyramido)-, calcium salt (7CI) |
Density: | 1.23g/cm3 |
Boiling Point: | 556°Cat760mmHg |
Flash Point: | 290.1°C |
Safety: | Moderately toxic by subcutaneous and intraperitoneal routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. See also CALCIUM COMPOUNDS. |
PSA: | 226.36000 |
LogP: | -1.08800 |
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Molecular Structure of Calcium hopantenate hemihydrate (CAS NO. 1990-07-4):
IUPAC Name: Calcium 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoate
Molecular Formula: C20H36CaN2O10
Molecular Weight: 504.585240 g/mol
H-Bond Donor: 6
H-Bond Acceptor: 10
Canonical SMILES: CC(C)(CO)C(C(=O)NCCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCCC(=O)[O-])O.[Ca+2]
InChI: InChI=1S/2C10H19NO5.Ca/c2*1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14;/h2*8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14);/q;;+2/p-2
InChIKey: OVXZVDMCQPLHIY-UHFFFAOYSA-L
Flash Point of Calcium hopantenate hemihydrate (CAS NO. 1990-07-4): 290.1 °C
Enthalpy of Vaporization: 96.25 kJ/mol
Boiling Point: 556 °C at 760 mmHg
Vapour Pressure: 1.11E-14 mmHg at 25 °C
1. | orl-rat LD50:13,900 mg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 9 (1978),829. | ||
2. | ipr-rat LD50:13,500 mg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 9 (1978),829. | ||
3. | scu-rat LD50:5600 mg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 9 (1978),829. | ||
4. | orl-mus LD50:6000 mg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 9 (1978),829. | ||
5. | ipr-mus LD50:850 mg/kg | YAKUD5 Gekkan Yakuji. Pharmaceuticals Monthly. 20 (1978),259. | ||
6. | scu-mus LD50:2600 mg/kg | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 9 (1978),829. |
Moderately toxic by subcutaneous and intraperitoneal routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. See also CALCIUM COMPOUNDS.
Calcium hopantenate hemihydrate with cas registry number of 1990-07-4 is also known as Butanoic acid, 4-((2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino)-, calcium salt (2:1) ; Butanoic acid, 4-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-, calcium salt (2:1) ; Butyric acid, 4-(2,4-dihydroxy-3,3-dimethylbutyramido)-, calcium salt (2:1) ; Butyric acid, 4-(2,4-dihydroxy-3,3-dimethylbutyramido)-, calcium salt ; Butyric acid, 4-(2,4-dihydroxy-3,3-dimethylbutyramido)-, calcium salt (2:1) (8CI) ; Butyric acid, 4-(2,4-dihydroxy-3,3-dimethylbutyramido)-, calcium salt (7CI) .