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

• ChemBase ID: 24385
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: C(=O)(CCNCc1occc1)OC
• Canonical SMILES: COC(=O)CCNCc1ccco1
• InChI: InChI=1S/C9H13NO3/c1-12-9(11)4-5-10-7-8-3-2-6-13-8/h2-3,6,10H,4-5,7H2,1H3
• InChIKey: FXFIQQVFTVFWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(furan-2-ylmethyl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(furan-2-ylmethyl)amino]propanoate
• Synonyms: Methyl 3-((furan-2-ylmethyl)amino)propanoate; Methyl 3-[(2-furylmethyl)amino]propanoate

Database IDs

• CAS Number: 4063-31-4
• MDL Number: MFCD01475841
• PubChem SID: 160987692
• PubChem CID: 21824744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8246725
• LogD (pH = 7.4): -0.110158235
• Log P: 0.4527314
• Molar Refractivity: 47.25 cm^3
• Polarizability: 18.71605 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%