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173424-77-6

Basic Information
CAS No.: 173424-77-6
Name: Cloretazine
Article Data: 2
Molecular Structure:
Molecular Structure of 173424-77-6 (Cloretazine)
Formula: C6H14ClN3O5S2
Molecular Weight: 307.779
Synonyms: VNP 40101M;VNP40101M;1-(2-chloroethyl-methylsulfonyl-amino)-3-methyl-1-methylsulfonyl-urea;Methanesulfonic acid, 1-(2-chloroethyl)-2-((methylamino)carbonyl)-2-(methylsulfonyl)hydrazide;1,2-Bis(methylsulfonyl)-1-(2-chloroethyl)-2-(methylaminocarbonyl)hydrazine;
Density: 1.527g/cm3
PSA: 120.62000
LogP: 1.55530
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    Molecular Formula C6H14ClN3O5S2 Molecular Weight 307.77 CAS Registry Number 173424-77-6 Cloretazine Synonyms1,2-Bis(methylsul…

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Specification

The IUPAC name of Cloretazine is 1-[2-Chloroethyl(methylsulfonyl)amino]-3-methyl-1-methylsulfonylurea. With the CAS registry number 173424-77-6, it is also named as 1,2-Bis(methylsulfonyl)-1-(2-chloroethyl)-2-(methylaminocarbonyl)hydrazine. The product's classification codes are Alkylating Agents, Antineoplastic, Treatment of Acute Myeloid Leukemia. In addition, its molecular formula is C6H14ClN3O5S2 and its molecular weight is 307.77. 

The other characteristics of Cloretazine can be summarized as: (1)ACD/LogP: -1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.78; (4)ACD/LogD (pH 7.4): -1.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.58; (8)ACD/KOC (pH 7.4): 2.58; (9)H bond acceptors: 8; (10)H bond donors: 1; (11)XLogP3-AA: -0.8; (12)Rotatable Bond Count: 5; (13)Tautomer Count: 2; (14)Exact Mass: 307.00634; (15)MonoIsotopic Mass: 307.00634; (16)Heavy Atom Count: 17; (17)Complexity: 463; (18)Freely Rotating Bonds: 5; (19)Polar Surface Area: 111.83 Å2; (20)Index of Refraction: 1.546; (21)Molar Refractivity: 63.82 cm3; (22)Molar Volume: 201.4 cm3; (23)Polarizability: 25.3×10-24cm3; (24)Surface Tension: 59.7 dyne/cm; (25)Density: 1.527 g/cm3.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=S(=O)(N(N(CCCl)S(=O)(=O)C)C(=O)NC)C
(2)InChI:InChI=1/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)
(3)InChIKey:PVCULFYROUOVGJ-UHFFFAOYAM
(4)Std. InChI:InChI=1S/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)
(5)Std. InChIKey:PVCULFYROUOVGJ-UHFFFAOYSA-N