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Basic information

  • Name:

  • Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione,8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-6,8a-dimethoxy-5-methyl-,(1aS,8S,8aR,8bS)-

  • CAS No.:

  • 4055-39-4

  • Formula:
  • C16H19 N3 O6
  • Synonyms:
  • Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione,1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-6,8a-dimethoxy-5-methyl-, carbamate(ester) (8CI);Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione,8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-6,8a-dimethoxy-5-methyl-,[1aS-(1aa,8b,8aa,8ba)]-;Mitomycin A (7CI);NSC 75986;

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Supplier Location:
China (Mainland)(1)
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Specification

The Mitomycin A, with the cas registry number 4055-39-4, is a kind of red-violet crystals. And its product categories are including Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is the 6-methoxy analog of Mitomycin C and an antitumor antibiotic.

The characteristics of this kind of chemical are as follows: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 3.18; (6)ACD/BCF (pH 7.4): 4.15; (7)ACD/KOC (pH 5.5): 73.81; (8)ACD/KOC (pH 7.4): 96.35; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 88.39; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 83.53 cm3; (15)Molar Volume: 232.3 cm3; (16)Polarizability: 33.11 ×10-24 cm3; (17)Surface Tension: 66.7 dyne/cm; (18)Density: 1.5 g/cm3; (19)Flash Point: 309.1 °C; (20)Enthalpy of Vaporization: 87.71 kJ/mol; (21)Boiling Point: 587.4 °C at 760 mmHg; (22)Vapour Pressure: 8.83E-14 mmHg at 25°C; (23)Exact Mass: 349.127385; (24)MonoIsotopic Mass: 349.127385; (25)Topological Polar Surface Area: 130; (26)Heavy Atom Count: 25; (27)Formal Charge: 0; (28)Complexity: 772.

Additionally, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)OC
(2)Isomeric SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]4[C@H]([C@]3([C@H]2COC(=O)N)OC)N4)OC
(3)InChI: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16
(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1
(4)InChIKey: HYFMSAFINFJTFH-VBWVXDOLSA-N 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 unreported 2mg/kg (2mg/kg)   Antibiotics and Chemotherapy Vol. 8, Pg. 228, 1958.
mouse LD50 intraperitoneal 2100ug/kg (2.1mg/kg)   Journal of Medicinal Chemistry. Vol. 36, Pg. 1461, 1993.
mouse LD50 intravenous 1mg/kg (1mg/kg)   "Index of Antibiotics from Actinomycetes," Umezawa, H. et al., eds., Tokyo, Univ. of Tokyo Press, 1967Vol. -, Pg. 421, 1967.

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