sodium 2-(methylamino)acetate

• ChemBase ID: 287491
• Molecular Formular: C3H6NNaO2
• Molecular Mass: 111.07501
• Monoisotopic Mass: 111.02962272
• SMILES: O=C([O-])CNC.[Na+]
• Canonical SMILES: [O-]C(=O)CNC.[Na+]
• InChI: InChI=1S/C3H7NO2.Na/c1-4-2-3(5)6;/h4H,2H2,1H3,(H,5,6);/q;+1/p-1
• InChIKey: ZUFONQSOSYEWCN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(methylamino)acetate
• IUPAC Traditional name: sodium sarcosinate
• Synonyms: SodiuM Sarcosine; Sodium 2-(methylamino)acetate; 肌氨酸钠

Database IDs

• CAS Number: 4316-73-8
• MDL Number: MFCD00068282
• PubChem SID: 180673022
• PubChem CID: 23667259

CALCULATED PROPERTIES

• Acid pKa: 2.0566752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1863375
• LogD (pH = 7.4): -3.1866522
• Log P: -3.186261
• Molar Refractivity: 31.6151 cm^3
• Polarizability: 8.242151 Å^3
• Polar Surface Area: 52.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%