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32818-80-7 molecular structure
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[methyl(nitro)amino]methanol

ChemBase ID: 175214
Molecular Formular: C2H6N2O3
Molecular Mass: 106.08064
Monoisotopic Mass: 106.03784206
SMILES and InChIs

SMILES:
OCN(C)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)N(CO)C
InChI:
InChI=1S/C2H6N2O3/c1-3(2-5)4(6)7/h5H,2H2,1H3
InChIKey:
JHGCGSAFHMIQFX-UHFFFAOYSA-N

Cite this record

CBID:175214 http://www.chembase.cn/molecule-175214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[methyl(nitro)amino]methanol
IUPAC Traditional name
[methyl(nitro)amino]methanol
Synonyms
(Methylnitroamino)methanol
2-Nitro-2-aza-1-propanol
Nitromethylmethanolamine
CAS Number
32818-80-7
PubChem SID
164231124
PubChem CID
119262

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N493975 external link Add to cart
PubChem 119262 external link
Data Source Data ID Price
TRC
N493975 external link Add to cart Please log in.
Data Source Data ID
PubChem 119262 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.575458  H Acceptors
H Donor LogD (pH = 5.5) -0.6791111 
LogD (pH = 7.4) -0.6791114  Log P -0.6791111 
Molar Refractivity 22.9036 cm3 Polarizability 8.260609 Å3
Polar Surface Area 69.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N493975 external link
A metabolite of N-Nitrodimethylamine. This metabolite is mutagenic only to S. typhimurium TA100 at low concentrations and toxic above 2 .mu.mol/plate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hradec, J., et al.: Carcinogenesis, 9, 847 (1988)
  • • Pool, B.L., et al.: Food Chem. Toxicol., 24, 685 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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