methyl 3-[(2,2-dimethoxyethyl)amino]propanoate

• ChemBase ID: 249155
• Molecular Formular: C8H17NO4
• Molecular Mass: 191.22488
• Monoisotopic Mass: 191.11575803
• SMILES: C(=O)(CCNCC(OC)OC)OC
• Canonical SMILES: COC(=O)CCNCC(OC)OC
• InChI: InChI=1S/C8H17NO4/c1-11-7(10)4-5-9-6-8(12-2)13-3/h8-9H,4-6H2,1-3H3
• InChIKey: MFZWWLGJQHPEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2,2-dimethoxyethyl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(2,2-dimethoxyethyl)amino]propanoate
• Synonyms: methyl 3-[(2,2-dimethoxyethyl)amino]propanoate

Database IDs

• MDL Number: MFCD16620550
• PubChem SID: 164305065
• PubChem CID: 14092978

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8047028
• LogD (pH = 7.4): -1.0963728
• Log P: -0.10006132
• Molar Refractivity: 47.0711 cm^3
• Polarizability: 19.203808 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.13

Product Information

• Purity: 95%