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Basic Information
CAS No.: 67230-61-9
Name: Actinomycin D,7-[[(3,4-dichlorophenyl)methyl]amino]- (9CI)
Molecular Structure:
Molecular Structure of 67230-61-9 (Actinomycin D,7-[[(3,4-dichlorophenyl)methyl]amino]- (9CI))
Formula: C69H91 Cl2 N13 O16
Molecular Weight: 1429.63
Synonyms: 1H-Pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecine,cyclic peptide deriv.; 3H-Phenoxazine, actinomycin D deriv.
Density: 1.2407 (rough estimate)
Boiling Point: 1448.6oC at 760 mmHg
Flash Point: 829.9oC
Safety: Mutation data reported. When heated to decomposition it emits toxic fumes of Cl− and NOx.
PSA: 385.97000
LogP: 5.62750
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  • Actinomycin D,7-[[(3,4-dichlorophenyl)methyl]amino]- (9CI)

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    67230-61-9

    Actinomycin D,7-[[(3,4-dichlorophenyl)methyl]amino]- (9CI)

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Chemistry

IUPAC Name: 2-Amino-7-[(3,4-dichlorophenyl)methylamino]-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
Synonyms of 7-((3,4-Dichlorobenzyl)amino)-actinomycin D (CAS NO.67230-61-9): Actinomycin D, 7-(((3,4-dichlorophenyl)methyl)amino)- ; Actinomycin D, 7-((3,4-dichlorobenzyl)amino)-
CAS NO: 67230-61-9
Molecular Formula: C69H91Cl2N13O16
Molecular Weight: 1429.4443
Molecular Structure:
H bond acceptors: 29
H bond donors: 7
Freely Rotating Bonds: 12
Polar Surface Area: 300.84 Å2
Index of Refraction: 1.662
Molar Refractivity: 365.62 cm3
Molar Volume: 986.9 cm3 
Surface Tension: 54.3 dyne/cm
Density: 1.44 g/cm3
Flash Point: 829.9 °C
Enthalpy of Vaporization: 223.02 kJ/mol
Boiling Point: 1448.6 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
InChI: InChI=1/C69H91Cl2N13O16/c1-30(2)49-66(94)83-23-17-19-43(83)64(92)79(13)28-45(85)81(15)55(32(5)6)68(96)98-36(11)51(62(90)75-49)77-60(88)39-26-42(73-27-38-21-22-40(70)41(71)25-38)34(9)58-53(39)74-54-47(48(72)57(87)35(10)59(54)100-58)61(89)78-52-37(12)99-69(97)56(33(7)8)82(16)46(86)29-80(14)65(93)44-20-18-24-84(44)67(95)50(31(3)4)76-63(52)91/h21-22,25-26,30-33,36-37,43-44,49-52,55-56,73H,17-20,23-24,27-29,72H2,1-16H3,(H,75,90)(H,76,91)(H,77,88)(H,78,89)
InChIKey: GPHHXPJPPIWPPT-UHFFFAOYAE
Std. InChI: InChI=1S/C69H91Cl2N13O16/c1-30(2)49-66(94)83-23-17-19-43(83)64(92)79(13)28-45(85)81(15)55(32(5)6)68(96)98-36(11)51(62(90)75-49)77-60(88)39-26-42(73-27-38-21-22-40(70)41(71)25-38)34(9)58-53(39)74-54-47(48(72)57(87)35(10)59(54)100-58)61(89)78-52-37(12)99-69(97)56(33(7)8)82(16)46(86)29-80(14)65(93)44-20-18-24-84(44)67(95)50(31(3)4)76-63(52)91/h21-22,25-26,30-33,36-37,43-44,49-52,55-56,73H,17-20,23-24,27-29,72H2,1-16H3,(H,75,90)(H,76,91)(H,77,88)(H,78,89)
Std. InChIKey: GPHHXPJPPIWPPT-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

dni-mus:lym 418 nmol/L

     JMCMAR    Journal of Medicinal Chemistry. 24 (1981),1052.
2.    

oms-mus:lym 96 nmol/L

     JMCMAR    Journal of Medicinal Chemistry. 24 (1981),1052.
3.    

dnd-mam:lym 3 µmol/L

     JMCMAR    Journal of Medicinal Chemistry. 26 (1983),448.

Safety Profile

Mutation data reported. When 7-((3,4-Dichlorobenzyl)amino)-actinomycin D (CAS NO.67230-61-9) is heated to decomposition, it emits toxic fumes of Cl− and NOx.