3-nitropropanoic acid

• ChemBase ID: 132951
• Molecular Formular: C3H5NO4
• Molecular Mass: 119.0761
• Monoisotopic Mass: 119.02185765
• SMILES: C(C[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)CCC(=O)O
• InChI: InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
• InChIKey: WBLZUCOIBUDNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropropanoic acid
• IUPAC Traditional name: β-nitropropionic acid
• Synonyms: 3-Nitropropionic acid; 3-硝基丙酸

Database IDs

• CAS Number: 504-88-1
• EC Number: 208-003-0
• MDL Number: MFCD00007406
• Beilstein Number: 1759889
• PubChem SID: 24278593; 24886612; 162227228
• PubChem CID: 1678

CALCULATED PROPERTIES

• Acid pKa: 3.3006744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4476175
• LogD (pH = 7.4): -3.700449
• Log P: -0.2654693
• Molar Refractivity: 23.3716 cm^3
• Polarizability: 9.001506 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohol: may be light yellow100 mg/mL
• Melting Point: ~60 °C; 68-70 °C(lit.)

Safety Information

• RTECS: UF6220000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (T); ≥97%; 97%
• Grade: purum
• Linear Formula: O2N(CH2)2CO2H

DETAILS

Sigma Aldrich - N5636

Biochem/physiol Actions
兴奋性神经毒素，证明可引起类似于 Huntington 疾病的脑损伤。
包装
10 g in poly bottle

Sigma Aldrich - N22908

Biochem/physiol Actions
Excitotoxin shown to cause brain lesions similar to those of Huntington′s disease.

Sigma Aldrich - 73808

Biochem/physiol Actions
Excitotoxin shown to cause brain lesions similar to those of Huntington′s disease.
Other Notes
Active site-directed suicide inhibitor of succinate dehydrogenase1; Reagent for preparing 5-nitro-1,3-diketones2