2-[(prop-1-en-2-yl)amino]acetic acid

• ChemBase ID: 34651
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C(=O)(CNC(=C)C)O
• Canonical SMILES: CC(=C)NCC(=O)O
• InChI: InChI=1S/C5H9NO2/c1-4(2)6-3-5(7)8/h6H,1,3H2,2H3,(H,7,8)
• InChIKey: BZQJDQJGEICFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(prop-1-en-2-yl)amino]acetic acid
• IUPAC Traditional name: (prop-1-en-2-ylamino)acetic acid
• Synonyms: (Isopropenylamino)acetic acid

Database IDs

• MDL Number: MFCD12027128
• PubChem SID: 160997958
• PubChem CID: 25219537

CALCULATED PROPERTIES

• Acid pKa: 2.1329644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6081765
• LogD (pH = 7.4): -2.6105442
• Log P: -2.6081402
• Molar Refractivity: 30.2893 cm^3
• Polarizability: 11.384816 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false