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Basic Information
CAS No.: 297-88-1
Name: METHADONE
Article Data: 17
Molecular Structure:
Molecular Structure of 297-88-1 (METHADONE)
Formula: C21H27NO
Molecular Weight: 309.45
Synonyms: methadone base;6-(Dimethylamino)-4,4-diphenyl-3-heptanone DL-mixture
Density: 1.0350 (rough estimate)
Melting Point: 80°C
Boiling Point: 449.71°C (rough estimate)
PSA: 20.31000
LogP: 4.29200
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Chemistry

Molecule structure of (+-)-Methadone (CAS NO.297-88-1):

IUPAC Name: 6-(Dimethylamino)-4,4-diphenylheptan-3-one 
Molecular Weight: 309.44518 g/mol
Molecular Formula: C21H27NO 
Density: 1.009 g/cm3 
Boiling Point: 423.7 °C at 760 mmHg 
Flash Point: 126.5 °C
Index of Refraction: 1.538
Molar Refractivity: 95.91 cm3
Molar Volume: 306.4 cm3
Polarizability: 38.02×10-24 cm3
Surface Tension: 37.1 dyne/cm 
Enthalpy of Vaporization: 67.8 kJ/mol
Vapour Pressure: 2.2E-07 mmHg at 25 °C
XLogP3: 3.9
H-Bond Acceptor: 2
Rotatable Bond Count: 7
Tautomer Count: 2
Exact Mass: 309.209264
MonoIsotopic Mass: 309.209264
Topological Polar Surface Area: 20.3
Heavy Atom Count: 23
Complexity: 346
Canonical SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
InChI: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
InChIKey of (+-)-Methadone (CAS NO.297-88-1): USSIQXCVUWKGNF-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

dni-rat:tst 10 µmol/L

     BCPCA6    Biochemical Pharmacology. 27 (1978),123.
2.    

oth-rat:tst 10 µmol/L

     BCPCA6    Biochemical Pharmacology. 27 (1978),123.
3.    

orl-mus LD50:95 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 110 (1954),135.
4.    

ipr-mus LD50:28 mg/kg

     BJPCAL    British Journal of Pharmacology and Chemotherapy. 9 (1954),280.
5.    

scu-mus LD50:28 mg/kg

     YKKZAJ    Yakugaku Zasshi. Journal of Pharmacy. 81 (1961),740.
6.    

ivn-dog LD50:26 mg/kg

     CPBTAL    Chemical and Pharmaceutical Bulletin. 7 (1959),372.

Safety Profile

Poison by ingestion, intraperitoneal, subcutaneous, and intravenous routes. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
RIDADR: 1544
HazardClass: 6.1(b)
PackingGroup: III

Specification

 (+-)-Methadone (CAS NO.297-88-1) is also called (+-)-Methadone ; 6-(Dimethylamino)-4,4-diphenyl-3-heptanone dl-mixture ; Adanon ; Racemic methadone ; 3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, (+-)- .