methyl 3-[(prop-2-en-1-yl)amino]propanoate

• ChemBase ID: 24396
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=O)(CCNCC=C)OC
• Canonical SMILES: COC(=O)CCNCC=C
• InChI: InChI=1S/C7H13NO2/c1-3-5-8-6-4-7(9)10-2/h3,8H,1,4-6H2,2H3
• InChIKey: DEYVYXCZEYFXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(prop-2-en-1-yl)amino]propanoate
• IUPAC Traditional name: methyl 3-(prop-2-en-1-ylamino)propanoate
• Synonyms: Methyl 3-(allylamino)propanoate; N-2-Propen-1-yl-β-alanine Methyl Ester; Methyl 3-(N-Allylamino)propionate

Database IDs

• CAS Number: 37732-74-4
• MDL Number: MFCD07369493
• PubChem SID: 160987703
• PubChem CID: 21824743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6454384
• LogD (pH = 7.4): -1.1844208
• Log P: 0.39926144
• Molar Refractivity: 39.4092 cm^3
• Polarizability: 15.67463 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colorless to Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false