methyl 3-(diethylamino)propanoate

• ChemBase ID: 253617
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)(CCN(CC)CC)OC
• Canonical SMILES: CCN(CCC(=O)OC)CC
• InChI: InChI=1S/C8H17NO2/c1-4-9(5-2)7-6-8(10)11-3/h4-7H2,1-3H3
• InChIKey: MGOYBMFCELTAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5351-01-9
• MDL Number: MFCD08234499
• PubChem SID: 164309527
• PubChem CID: 219165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.6127636
• LogD (pH = 7.4): -1.3049488
• Log P: 0.7646755
• Molar Refractivity: 45.0384 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.557

Product Information

• Purity: 95%