methyl 3-[(oxolan-2-ylmethyl)amino]propanoate

• ChemBase ID: 24355
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(=O)(CCNCC1OCCC1)OC
• Canonical SMILES: COC(=O)CCNCC1CCCO1
• InChI: InChI=1S/C9H17NO3/c1-12-9(11)4-5-10-7-8-3-2-6-13-8/h8,10H,2-7H2,1H3
• InChIKey: AKQVSTFBBJAHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(oxolan-2-ylmethyl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(oxolan-2-ylmethyl)amino]propanoate
• Synonyms: Methyl 3-[(tetrahydro-2-furanylmethyl)amino]-propanoate; methyl 3-[(oxolan-2-ylmethyl)amino]propanoate

Database IDs

• MDL Number: MFCD10687283
• PubChem SID: 160987662
• PubChem CID: 43242689

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0319722
• LogD (pH = 7.4): -1.7283478
• Log P: 0.086600654
• Molar Refractivity: 48.5012 cm^3
• Polarizability: 19.587364 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.625

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%