N-(2-Carboxyethyl)-N-nitro-beta-alanine

CAS
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CAS
99-69-4
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Purity
96%
Price
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Catalog Number

ACM99694

Product Name

N-(2-Carboxyethyl)-N-nitro-beta-alanine

Structure

Structure

CAS

99-69-4

Category

Heterocyclic Organic Compound

Synonyms

3,3-Nitroiminodipropionic acid, 3,3-(nitroimino)dipropanoic acid, 2,2-Dicarboxy-N-nitrodiethylamine acid, EINECS 202-779-4, Propionic acid, 3,3-nitroiminodi-, NSC 206121, BRN 1795030, N-(2-Carboxyethyl)-N-nitro-beta-alanine, beta-Alanine, N-(2-carboxyethyl)-N-nitro-, ST50984119, .beta.-Alanine, N-(2-carboxyethyl)-N-nitro-, 99-69-4, AC1Q21US, AC1L269Z, CTK5I0608, MolPort-003-707-778, Propionic acid,3-(nitroimino)di-, AR-1E8244, NSC206121, AG-K-69774

IUPAC Name

3-[2-carboxyethyl(nitro)amino]propanoic acid

Molecular Weight

206.153400 [g/mol]

Molecular Formula

C₆H₁₀N₂O₆

Canonical SMILES

C(CN(CCC(=O)O)[N+](=O)[O-])C(=O)O

InChI Key

MXPYFZODOSRODU-UHFFFAOYSA-N

Boiling Point

548.8ºC at 760 mmHg

Flash Point

285.7ºC

Density

1.506g/cm³

EC Number

202-779-4

Exact Mass

206.05400

H-Bond Acceptor

7

H-Bond Donor

2

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the IUPAC name of the compound?

The IUPAC name of the compound is 3-[2-carboxyethyl(nitro)amino]propanoic acid.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C6H10N2O6/c9-5(10)1-3-7(8(13)14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12).

What is the InChIKey of the compound?

The InChIKey of the compound is MXPYFZODOSRODU-UHFFFAOYSA-N.

What is the molecular weight of the compound?

The molecular weight of the compound is 206.15 g/mol.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is -0.4.

How many hydrogen bond donor counts does the compound have?

The compound has 2 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does the compound have?

The compound has 7 hydrogen bond acceptor counts.

How many rotatable bond counts does the compound have?

The compound has 6 rotatable bond counts.

What is the exact mass of the compound?

The exact mass of the compound is 206.05388604 g/mol.

Is the compound canonicalized?

Yes, the compound is canonicalized.

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