methyl 3-aminoprop-2-enoate

• ChemBase ID: 810591
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: C(=O)(OC)C=CN
• Canonical SMILES: COC(=O)C=CN
• InChI: InChI=1S/C4H7NO2/c1-7-4(6)2-3-5/h2-3H,5H2,1H3
• InChIKey: YHNZLOOOVQYYCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminoprop-2-enoate
• IUPAC Traditional name: methyl 3-aminoprop-2-enoate
• Synonyms: METHYL-3-AMINOACRYLATE

Database IDs

• CAS Number: 124703-69-1

CALCULATED PROPERTIES

• Acid pKa: 19.900898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3154187
• LogD (pH = 7.4): -0.3154187
• Log P: -0.3154187
• Molar Refractivity: 25.6957 cm^3
• Polarizability: 9.799704 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%