methyl 2-methyl-3-(methylamino)propanoate

• ChemBase ID: 257766
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(C(CNC)C)OC
• Canonical SMILES: CNCC(C(=O)OC)C
• InChI: InChI=1S/C6H13NO2/c1-5(4-7-2)6(8)9-3/h5,7H,4H2,1-3H3
• InChIKey: SXSWYMMPWYAQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-3-(methylamino)propanoate
• IUPAC Traditional name: methyl 2-methyl-3-(methylamino)propanoate
• Synonyms: methyl 2-methyl-3-(methylamino)propanoate

Database IDs

• MDL Number: MFCD11505538
• PubChem SID: 164313676
• PubChem CID: 13129055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9887092
• LogD (pH = 7.4): -2.0723794
• Log P: 0.21099791
• Molar Refractivity: 34.821 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.435

Product Information

• Purity: 95%