sodium 2-amino-2-(phenylformamido)acetate

• ChemBase ID: 294314
• Molecular Formular: C9H9N2NaO3
• Molecular Mass: 216.16913
• Monoisotopic Mass: 216.05108644
• SMILES: O=C([O-])C(N)NC(=O)c1ccccc1.[Na+]
• Canonical SMILES: NC(C(=O)[O-])NC(=O)c1ccccc1.[Na+]
• InChI: InChI=1S/C9H10N2O3.Na/c10-7(9(13)14)11-8(12)6-4-2-1-3-5-6;/h1-5,7H,10H2,(H,11,12)(H,13,14);/q;+1/p-1
• InChIKey: MGIBTQJHFKUHFD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-amino-2-(phenylformamido)acetate
• IUPAC Traditional name: sodium 2-amino-2-(phenylformamido)acetate
• Synonyms: Sodium 2-amino-2-benzamidoacetate

Database IDs

• CAS Number: 94-16-6
• MDL Number: MFCD00044689
• PubChem SID: 180679845
• PubChem CID: 66628747

CALCULATED PROPERTIES

• Acid pKa: 1.3488863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1309574
• LogD (pH = 7.4): -2.386722
• Log P: -2.1272054
• Molar Refractivity: 59.8107 cm^3
• Polarizability: 18.820745 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%