ethyl 3-[(3-hydroxypropyl)amino]propanoate

• ChemBase ID: 24494
• Molecular Formular: C8H17NO3
• Molecular Mass: 175.22548
• Monoisotopic Mass: 175.12084341
• SMILES: C(=O)(CCNCCCO)OCC
• Canonical SMILES: OCCCNCCC(=O)OCC
• InChI: InChI=1S/C8H17NO3/c1-2-12-8(11)4-6-9-5-3-7-10/h9-10H,2-7H2,1H3
• InChIKey: NNQXQLNFSAFKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-hydroxypropyl)amino]propanoate
• IUPAC Traditional name: ethyl 3-[(3-hydroxypropyl)amino]propanoate
• Synonyms: Ethyl 3-[(3-hydroxypropyl)amino]propanoate

Database IDs

• MDL Number: MFCD10687375
• PubChem SID: 160987801
• PubChem CID: 28307202

CALCULATED PROPERTIES

• Acid pKa: 15.933838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7502012
• LogD (pH = 7.4): -2.5315914
• Log P: -0.6053227
• Molar Refractivity: 46.1528 cm^3
• Polarizability: 18.401258 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false