sodium 2-(2-carbamoylphenoxy)acetate

• ChemBase ID: 140233
• Molecular Formular: C9H8NNaO4
• Molecular Mass: 217.15389
• Monoisotopic Mass: 217.03510202
• SMILES: c1ccc(c(c1)C(=O)N)OCC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)COc1ccccc1C(=O)N.[Na+]
• InChI: InChI=1S/C9H9NO4.Na/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12;/h1-4H,5H2,(H2,10,13)(H,11,12);/q;+1/p-1
• InChIKey: OEQSACUVTKYXIR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(2-carbamoylphenoxy)acetate
• IUPAC Traditional name: sodium 2-(2-carbamoylphenoxy)acetate
• Synonyms: (2-Carbamoylphenoxy)acetic acid sodium salt; (2-氨基甲酰苯氧基)乙酸 钠盐

Database IDs

• CAS Number: 3785-32-8
• EC Number: 223-249-9
• MDL Number: MFCD00065100
• PubChem SID: 24850209; 162234477
• PubChem CID: 23682527

CALCULATED PROPERTIES

• Acid pKa: 3.2692723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0677848
• LogD (pH = 7.4): -3.288233
• Log P: 0.14419815
• Molar Refractivity: 58.5213 cm^3
• Polarizability: 18.023378 Å^3
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: NH2C(O)C6H4OCH2CO2Na

DETAILS

Sigma Aldrich - 167428

Packaging
25 g in glass bottle