methyl 3-(methylamino)propanoate

• ChemBase ID: 257724
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C(=O)(CCNC)OC
• Canonical SMILES: CNCCC(=O)OC
• InChI: InChI=1S/C5H11NO2/c1-6-4-3-5(7)8-2/h6H,3-4H2,1-2H3
• InChIKey: NGNUXOCKVMKGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(methylamino)propanoate
• IUPAC Traditional name: methyl 3-(methylamino)propanoate
• Synonyms: methyl 3-(methylamino)propanoate

Database IDs

• CAS Number: 24549-12-0
• MDL Number: MFCD11505527
• PubChem SID: 164313634
• PubChem CID: 12414198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5146275
• LogD (pH = 7.4): -2.4749339
• Log P: -0.33198836
• Molar Refractivity: 30.2465 cm^3
• Polarizability: 12.24825 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.094

Product Information

• Purity: 95%; 95+%