Molecule structure of Quinine formate (CAS NO.130-90-5):
IUPAC Name: (R)-[(5R,7S)-7-Amino-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol; formic acid
Molecular Weight: 385.45678 g/mol
Molecular Formula: C21H27N3O4
Boiling Point: 495.9 °C at 760 mmHg
Flash Point: 253.7 °C
Enthalpy of Vaporization: 80.41 kJ/mol
Vapour Pressure: 1.19E-10 mmHg at 25 °C
H-Bond Donor: 3
H-Bond Acceptor: 7
Rotatable Bond Count: 4
Exact Mass: 385.200156
MonoIsotopic Mass: 385.200156
Topological Polar Surface Area: 109
Heavy Atom Count: 28
Complexity: 512
Defined Atom StereoCenter Count: 3
Undefined Atom StereoCenter Count: 1
Canonical SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3(CC4CCN3CC4C=C)N)O.C(=O)O
Isomeric SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@]3(CC4CCN3C[C@@H]4C=C)N)O.C(=O)O
InChI: InChI=1S/C20H25N3O2.CH2O2/c1-3-13-12-23-9-7-14(13)11-20(23,21)19(24)16-6-8-22-18-5-4-15(25-2)10-17(16)18;2-1-3/h3-6,8,10,13-14,19,24H,1,7,9,11-12,21H2,2H3;1H,(H,2,3)/t13-,14,19+,20-;/m0./s1
InChIKey: WVJZGHKQJTYJBN-KYNMMFKBSA-N
EINECS of Quinine formate (CAS NO.130-90-5): 205-002-7
1. | ims-dog LD50:290 mg/kg | THERAP Therapie. 26 (1971),563. |
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
RIDADR: 1544
HazardClass: 6.1(b)
PackingGroup: III
Poison by intramuscular route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
Quinine formate (CAS NO.130-90-5) is also named as Formic acid, compd. with quinine (1:1) ; Quinoform ; Quinine, formate (salt) .
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