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88254-07-3

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Basic Information
CAS No.: 88254-07-3
Name: 5,12-Naphthacenedione, 10-3-(3-cyano-4-morpholinyl)-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyloxy-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-
Molecular Structure:
Molecular Structure of 88254-07-3 (5,12-Naphthacenedione, 10-3-(3-cyano-4-morpholinyl)-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyloxy-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-)
Formula: C32H34 N2 O12
Molecular Weight: 638.68
Synonyms: 5,12-Naphthacenedione,10-[[3-(3-cyano-4-morpholinyl)-2,3,6-trideoxy-a-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-,(8S,10S)- (9CI); 3'-Deamino-3'-(3-cyano-4-morpholinyl)adriamycin; 3'-Deamino-3'-(3-cyano-4-morpholinyl)doxorubicin;MRA-CN
Density: 1.3397 (rough estimate)
Boiling Point: 671.35°C (rough estimate)
Flash Point: 497.6oC
Safety: Questionable carcinogen with experimental carcinogenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 216.31000
LogP: 0.20488
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    5,12-Naphthacenedione,10-[[3-(3-cyano-4-morpholinyl)-2,3,6-trideoxy-a-L-lyxo-hexopyranosyl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-,(8S,10S)- Application:Organic Chemicals

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Chemistry

Product Name: Cyanomorpholinoadriamycin (CAS NO.88254-07-3)


Molecular Formula: C32H34N2O12
Molecular Weight: 638.68g/mol
Mol File: 88254-07-3.mol
Boiling point: 899.2 °C at 760 mmHg
Flash Point: 497.6 °C
Density: 1.59 g/cm3
Surface Tension: 94.6 dyne/cm
Enthalpy of Vaporization: 136.94 kJ/mol
Vapour Pressure: 8.59E-35 mmHg at 25°C
XLogP3-AA: 2
H-Bond Donor: 5
H-Bond Acceptor: 14
Structure Descriptors of Cyanomorpholinoadriamycin (CAS NO.88254-07-3):
  InChI : InChI=1/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3   
  Smiles: c12c(C(=O)c3c(C1=O)cccc3OC)c(O)c1c(c2O)C[C@@](C(=O)CO)(O)C[C@@H]1O[C@@H]1C[C@@H]([N@@]2[C@@H](C#N)COCC2)[C@@H]([C@@H](O1)C)O

Toxicity Data With Reference

1.    

mma-sat 500 ng/plate

     CNREA8    Cancer Research. 44 (1984),5599.
2.    

dni-hmn:leu 2200 pmol/L

     CNREA8    Cancer Research. 46 (1986),4041.

Safety Profile

Questionable carcinogen with experimental carcinogenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

synonyms is 3'-(3-Cyano-4-morpholinyl)-3'-deamino-adriamycin ; 3'-Deamino-3'-(3-cyano-4-morpholinyl)doxorubicin ; BRN 6050053 ; Mra-CN ; NSC 357704 ; 5,12-Naphthacenedione, 10-((3-(3-cyano-4-morpholinyl)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)- ; 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-10-((3-(3-cyanomorpholino)-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-8-(hydroxyacetyl)-1-methoxy-6,8,11-trihydroxy-, (8s-cis)- .