Products for Research Use Only
RegisterLogin

NNAL

CAT: 1596-AR-N01679-05Size: 150Dry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:1596-AR-N01679-05Size:150
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
76014-81-8
Synonyms
N- (4-hydroxy-4- (pyridin-3-yl) butyl) -N-methylnitrous amide; ?-[3- (Methylnitrosoamino) propyl]-3-pyridinemethanol; 4- (N-Methyl-N-nitrosamino) -1- (3-pyridyl) butan-1-ol; rac NNAL
Molecular Formula
C10H15N3O2
Molecular Weight
209.25
API Name
Nnal

Chemical Information

4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanol

4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol is a member of the class of nitrosamines that is butan-1-ol substituted by a pyridin-3-yl group at position 1 and by a methyl(nitroso)amino group at position 4. It is a major metabolite of nitrosamine 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK), which is a carcinogen found in tobacco and responsible for inducing lung cancer in smokers. It has a role as a carcinogenic agent, a biomarker and a human urinary metabolite. It is a member of pyridines, a secondary alcohol and a nitrosamine. It is functionally related to a 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one.

CAS Number76014-81-8
PubChem CID104856
IUPAC NameN-(4-hydroxy-4-pyridin-3-ylbutyl)-N-methylnitrous amide
Molecular FormulaC10H15N3O2
Molecular Weight209.24
XLogP0.7
Topological Polar Surface Area65.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity190
SMILES
CN(CCCC(C1=CN=CC=C1)O)N=O
InChI
InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3
InChIKey
OGRXKBUCZFFSTL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanol
CAS: 76014-81-8
CID: 104856
Formula: C10H15N3O2
MW: 209.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight209.24
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass209.116426730
Monoisotopic Mass209.116426730
Topological Polar Surface Area65.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity190
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
CS-O-58137NNAL-d4
MBS6071645-014-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol (NNAL)
MBS6109505-01[5-(Methylnitrosamino)-1-(3-pyridyl)-1-pentanol (Homo-NNAL)
M3526-77-014- (Methylnitrosamino) -1- (3-pyridyl) -1-butanol (NNAL)
M3526-87[5- (Methylnitrosamino) -1- (3-pyridyl) -1-pentanol (Homo-NNAL)
MBS6052124-014-(Methyl-d3-nitrosamino)-1-(3-pyridyl)-1-butanol (NNAL-Methyl-d3)
M3526-854- (Methylnitrosamino) -1- (3-pyridyl-N-oxide) -1-butanol (NNAL-N-Oxide)
M3526-794- (Methyl-d3-nitrosamino) -1- (3-pyridyl) -1-butanol (NNAL-Methyl-d3)
MBS6091646-014-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol (NNAL-N-Oxide)
M3526-764- (N-Methyl-N-nitrosamino) -4- (3-pyridyl) -butane-1-ol (iso-NNAL)

Popular Products