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N-Nitrosobis (2-hydroxypropyl) amine

CAT: 0024-sc-208052CSize: 10 gDry Ice: NoHazardous: No
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CAT#:0024-sc-208052CSize:10 g
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CAS Number
53609-64-6

Chemical Information

N-Bis(2-hydroxypropyl)nitrosamine

N,N-bis(2-hydroxypropyl)nitrosamine is a nitrosamine that is dipropylamine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It is a genotoxic carcinogen, targeting the lung, liver, thyroid, and kidney. It has a role as a carcinogenic agent. It is a diol, a secondary alcohol and a nitrosamine.

CAS Number53609-64-6
PubChem CID40828
IUPAC NameN,N-bis(2-hydroxypropyl)nitrous amide
Molecular FormulaC6H14N2O3
Molecular Weight162.19
XLogP-0.3
Topological Polar Surface Area73.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count11
Formal Charge0
Complexity110
SMILES
CC(CN(CC(C)O)N=O)O
InChI
InChI=1S/C6H14N2O3/c1-5(9)3-8(7-11)4-6(2)10/h5-6,9-10H,3-4H2,1-2H3
InChIKey
MNIGYIKCFSPQRJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Bis(2-hydroxypropyl)nitrosamine
CAS: 53609-64-6
CID: 40828
Formula: C6H14N2O3
MW: 162.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight162.19
XLogP3-0.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass162.10044231
Monoisotopic Mass162.10044231
Topological Polar Surface Area73.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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TRC-N525225-10MGN-Nitrosobis(2-hydroxypropyl)amine
FN26357-01N-Nitrosobis (2-hydroxypropyl) amine
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165449N-Nitrosobis (2-hydroxypropyl) amine-d4
CS-T-59615N-Nitrosobis (2-hydroxypropyl) amine (Mixture of isomers)
TRC-N525250-100MGN-Nitrosobis(2-oxopropyl)amine
GTR19274654-01N-Nitrosobis (2-oxopropyl) amine
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