2-acetamidoacetic acid

• ChemBase ID: 2435
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: CC(=O)NCC(=O)O
• Canonical SMILES: CC(=O)NCC(=O)O
• InChI: InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
• InChIKey: OKJIRPAQVSHGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamidoacetic acid
• IUPAC Traditional name: aceturate; acetylamino-acetic acid; acetylglycine
• Synonyms: N-Acetylglycine; N-ACETYLGLYCINE; ACETURIC ACID; Acetylamino-Acetic Acid; 2-(Acetylamino)acetic acid; Aceturic acid; Acetamidoacetic acid; N-ACETYLGLYCINE; 乙酰氨基乙酸; 醋尿酸; N-乙酰甘氨酸; N-乙酰基甘氨酸

Database IDs

• CAS Number: 543-24-8
• EC Number: 208-839-6
• MDL Number: MFCD00004275
• Beilstein Number: 774114
• Merck Index: 1480
• PubChem SID: 24845147; 160965886; 24890569; 46504798
• PubChem CID: 10972

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7724805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0574083
• LogD (pH = 7.4): -4.6034336
• Log P: -1.3286289
• Molar Refractivity: 25.4472 cm^3
• Polarizability: 9.990525 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.89
• LOG S: -0.36
• Solubility (Water): 5.13e+01 g/l

PROPERTIES

Physical Property

• Solubility: 26.3 mg/mL at 15 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
• Melting Point: 206-208°C; 207-209 °C; 207-209 °C(lit.); ca 210°C dec.

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (T); 98%; 99%
• Grade: puriss.; ReagentPlus®
• Linear Formula: CH3CONHCH2CO2H

DETAILS

MP Biomedicals - 05202418

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100085

Crystalline

DrugBank - DB02713

Drug information: experimental

Sigma Aldrich - A16300

Packaging
100, 500 g in poly bottle
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC