beta-Alanine, N-(2-carboxyethyl)-N-nitro-
Basic information
- CAS
99-69-4- Standard SMILES
O=C(O)CCN(CCC(=O)O)[N+](=O)[O-]- InChIKey
MXPYFZODOSRODU-UHFFFAOYSA-N- Molecular formula
- C6H10N2O6
- Average molar mass
- 206.15 g/mol
- Monoisotopic mass
- 206.05388604
Names & identifiers
- Preferred name
- beta-Alanine, N-(2-carboxyethyl)-N-nitro-
- IUPAC
- 3-[2-carboxyethyl(nitro)amino]propanoic acid
- English name
- N-(2-carboxyethyl)-N-nitro-beta-alanine
- Molecular formula
- C6H10N2O6
- Molecular weight
- 206.1534
Names & synonyms
99-69-4N-(2-Carboxyethyl)-N-nitro-beta-alanine3,3'-Nitroiminodipropionic acidbeta-Alanine, N-(2-carboxyethyl)-N-nitro-.beta.-Alanine, N-(2-carboxyethyl)-N-nitro-EINECS 202-779-4NSC 206121BRN 1795030Propionic acid, 3,3'-(nitroimino)di-DTXSID90592003-04-00-01292 (Beilstein Handbook Reference)N-(2-Carboxyethyl)-N-nitro-.beta.-alanine
Show more names
3,3'-nitroimino-di-propionic acidN-(2-Carboxyethyl)-N-nitro-β-alanineβ-Alanine, N-(2-carboxyethyl)-N-nitro-
RefChem:119182DTXCID9049110202-779-4MXPYFZODOSRODU-UHFFFAOYSA-N2,2'-Dicarboxy-N-nitrodiethylamine acid3-[2-carboxyethyl(nitro)amino]propanoic acidPropionic acid, 3,3'-nitroiminodi-3,3'-(nitroazanediyl)dipropanoic acid
Database identifiers
- CAS
99-69-4- PubChem CID
- 66839
- DTXSID
DTXSID9059200- UNII
- 9PVE4YHT6P
- EC Number
- 202-779-4
- Nikkaji
- J182.134B
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Melting point
- 110 · 110-111 °C
- Boiling point
- 344.99 °C · 344.99°C (rough estimate)
- Density
- 1.5651 · 1.5651 (rough estimate)
- refractive index
- 1.501 · 1.5010 (estimate)
- pka
- 3.79 · 3.79±0.10(Predicted)
- FDA UNII
- 9 PVE4YHT6P · 9PVE4YHT6P
- EPA Substance Registry System
- .beta.-Alanine, N-(2-carboxyethyl)-N-nitro- (99-69-4)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information.beta.-Alanine, N-(2-carboxyethyl)-N-nitro-: INACTIVE
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Compound notes
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