Basic information
- CAS
80556-89-4- Standard SMILES
O=NN(CCO)CC(=O)O- InChIKey
JJLVGMHDHVCTOV-UHFFFAOYSA-N- Molecular formula
- C4H8N2O4
- Average molar mass
- 148.12 g/mol
- Monoisotopic mass
- 148.04840674
Overview
N-nitrosodiethanolamine metabolite in rat urine
Names & identifiers
- Preferred name
- N-(2-Hydroxyethyl)-N-carboxymethylnitrosamine
- IUPAC
- 2-[2-hydroxyethyl(nitroso)amino]acetic acid
- English name
- N-(2-hydroxyethyl)-N-carboxymethylnitrosamine
- Molecular formula
- C4H8N2O4
- Molecular weight
- 148.12
Names & synonyms
80556-89-4N-(2-Hydroxyethyl)-N-carboxymethylnitrosamineN-Nitroso-(2-hydroxyethyl)glycine2-[(2-Hydroxyethyl)nitrosoamino]acetic AcidLN82N3D3SGDTXSID702303972-((2-Hydroxyethyl)nitrosoamino)acetic acidNHEGOHECMNRefChem:161765DTXCID70152888N-NITROSO(2-HYDROXYETHYL)GLYCINE
Show more names
Acetic acid, 2-[(2-hydroxyethyl)nitrosoamino]-Glycine Impurity 107 (N-Nitroso Glycine Impurity 24)
2-[2-hydroxyethyl(nitroso)amino]acetic acidN-(2-Hydroxyethyl)-N-nitrosoglycineCCRIS 2611BRN 2355745starbld00216632-(2-hydroxyethyl-nitroso-amino)acetic acidGLYCINE, N-(2-(HYDROXYETHYL)-N-NITROSO-SCHEMBL15415096
Database identifiers
- CAS
80556-89-4- PubChem CID
- 54584
- DTXSID
DTXSID70230397- UNII
- LN82N3D3SG
- Nikkaji
- J371.922G
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 90.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 126
Physicochemical properties
- Melting point
- 80 · 80-81°C
- Boiling point
- 449.1 · 449.1±30.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.13 · 4.13±0.10(Predicted)
- color
- Pale Yellow to Light Yellow
- Stability
- Unstable in Solution
Chemistry & industry
Applications
UsesThe metabolite of N-mononitrosopiperazine (NPz) and N,N''-dinitrosopiperazine (DNPz); a chemical carcinogen.
UsesThe metabolite of N-mononitrosopiperazine (NPz) and N,Ndinitrosopiperazine (DNPz); a chemical carcinogen
Suppliers7 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
江苏洪珉药业有限公司18221292452 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
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Compound notes
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