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37793-22-9

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Basic Information
CAS No.: 37793-22-9
Name: N'-β-D-Galactopyranosyl-N-methyl-N-nitrosourea
Article Data: 1
Molecular Structure:
Molecular Structure of 37793-22-9 (N'-β-D-Galactopyranosyl-N-methyl-N-nitrosourea)
Formula: C8H15N3O7
Molecular Weight: 265.26
Synonyms: N-Acetyl-3-methylaminopropionitrile;
Density: 1.86g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Mutation data reported. Many N-nitroso compounds are carcinogens. When heated to decomposition it emits toxic fumes of NOx. See also N-NITROSO COMPOUNDS.
PSA: 155.41000
LogP: -2.68650
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Chemistry

Molecule structure of D-1-(3-Methyl-3-nitrosoureido)-1-deoxygalactopyranose (CAS NO.37793-22-9):

IUPAC Name: 1-Methyl-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea 
Molecular Weight: 265.2206 g/mol
Molecular Formula: C8H15N3O7 
Density: 1.86 g/cm3
Index of Refraction: 1.67
Molar Refractivity: 53.24 cm3
Molar Volume: 142.5 cm3
Polarizability: 21.1×10-24 cm3
Surface Tension: 81.1 dyne/cm 
XLogP3: -1.4
H-Bond Donor: 5
H-Bond Acceptor: 8
Rotatable Bond Count: 2
Tautomer Count: 2
Exact Mass: 265.091
MonoIsotopic Mass: 265.091
Topological Polar Surface Area: 152
Heavy Atom Count: 18
Complexity: 315
Defined Atom StereoCenter Count: 5
Canonical SMILES: CN(C(=O)NC1C(C(C(C(O1)CO)O)O)O)N=O
Isomeric SMILES: CN(C(=O)N[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N=O
InChI: InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-7-6(15)5(14)4(13)3(2-12)18-7/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4+,5+,6-,7-/m1/s1
InChIKey: ZWHIVVBRAXOOHL-VOQCIKJUSA-N
Classification Code of D-1-(3-Methyl-3-nitrosoureido)-1-deoxygalactopyranose (CAS NO.37793-22-9): Mutation data

Toxicity Data With Reference

1.    

mma-sat 400 mg/L/1H

     MUREAV    Mutation Research. 40 (1976),281.
2.    

ham-lng 100 mg/L

     CBINA8    Chemico-Biological Interactions. 13 (1976),173.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Mutation data reported. Many N-nitroso compounds are carcinogens. When heated to decomposition it emits toxic fumes of NOx. See also N-NITROSO COMPOUNDS.

Specification

 D-1-(3-Methyl-3-nitrosoureido)-1-deoxygalactopyranose (CAS NO.37793-22-9) is also named as 3-beta-D-Galactopyranosyl-1-methyl-1-nitrosourea ; CCRIS 1049 ; Galactopyranose, 1-deoxy-1-(3-methyl-3-nitrosoureido)-, D- ; N'-beta-D-Galactopyranosyl-N-methyl-N-nitrosurea ; SZA2 ; U-28601 ; Urea, N'-beta-D-galactopyranosyl-N-methyl-N-nitroso- .