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130-90-5

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Basic Information
CAS No.: 130-90-5
Name: QUININE FORMATE
Molecular Structure:
Molecular Structure of 130-90-5 (QUININE FORMATE)
Formula: C20H24N2O2•CH2O2
Molecular Weight: 370.49
Synonyms: formicacid,compd.withquinine(1:1);quinine,formate(salt);QUININE FORMATE;Quinine formiate
Density: 1.21g/cm3
Melting Point: 149.5°C
Boiling Point: 495.9°Cat760mmHg
Flash Point: 253.7°C
Hazard Symbols: Xi
Risk Codes: 36/37/38
Safety: Poison by intramuscular route. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
PSA: 82.89000
LogP: 3.44780
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Chemistry

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

Toxicity Data With Reference

1.    

ims-dog LD50:290 mg/kg

     THERAP    Therapie. 26 (1971),563.

Safety Profile

Hazard Codes: IrritantXi
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.

Specification

 Quinine formate (CAS NO.130-90-5) is also named as Formic acid, compd. with quinine (1:1) ; Quinoform ; Quinine, formate (salt) .