Home > Compound List > Compound details
1189877-28-8 molecular structure
click picture or here to close

4-[methyl(nitroso)amino]-1-[(2,3,4,5,6-13C5)pyridin-3-yl](1-13C)butan-1-ol

ChemBase ID: 174131
Molecular Formular: C10H15N3O2
Molecular Mass: 215.20092903
Monoisotopic Mass: 215.13655576
SMILES and InChIs

SMILES:
[13cH]1[13cH]n[13cH][13c]([13cH]1)[13CH](CCCN(C)N=O)O
Canonical SMILES:
O=NN(CCC[13CH]([13c]1[13cH][13cH][13cH]n[13cH]1)O)C
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/i2+1,4+1,6+1,8+1,9+1,10+1
InChIKey:
OGRXKBUCZFFSTL-NXGVJODUSA-N

Cite this record

CBID:174131 http://www.chembase.cn/molecule-174131.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[methyl(nitroso)amino]-1-[(2,3,4,5,6-13C5)pyridin-3-yl](1-13C)butan-1-ol
IUPAC Traditional name
4-[methyl(nitroso)amino]-1-[(2,3,4,5,6-13C5)pyridin-3-yl](1-13C)butan-1-ol
Synonyms
NNAL-1,2’,3’,4’,5’,6’-13C6
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol-1,2',3',4',5',6'-13C6
CAS Number
1189877-28-8
PubChem SID
164230041
PubChem CID
45039858

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M325741 external link Add to cart
PubChem 45039858 external link
Data Source Data ID Price
TRC
M325741 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039858 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.228966  H Acceptors
H Donor LogD (pH = 5.5) 0.43438536 
LogD (pH = 7.4) 0.49160963  Log P 0.492402 
Molar Refractivity 57.9787 cm3 Polarizability 21.738676 Å3
Polar Surface Area 65.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M325741 external link
A metabolite of NNK (Cat. #M325750), a tobacco-specific nitrosamine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hecht, S.S., et al.: Cancer Res., 40, 4144 (1980)
  • • Kutzer, C., et al.: J. Chromatog. Sci., 35, 1 (1997)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle