methyl 2-[(oxan-4-yl)amino]acetate

• ChemBase ID: 284928
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(CNC1CCOCC1)OC
• Canonical SMILES: COC(=O)CNC1CCOCC1
• InChI: InChI=1S/C8H15NO3/c1-11-8(10)6-9-7-2-4-12-5-3-7/h7,9H,2-6H2,1H3
• InChIKey: ZEMDIXJWXLCFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(oxan-4-yl)amino]acetate
• IUPAC Traditional name: methyl 2-(oxan-4-ylamino)acetate
• Synonyms: methyl 2-[(oxan-4-yl)amino]acetate

Database IDs

• MDL Number: MFCD12087477
• PubChem SID: 180670459
• PubChem CID: 43608326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7447954
• LogD (pH = 7.4): -0.6727017
• Log P: -0.607815
• Molar Refractivity: 44.0226 cm^3
• Polarizability: 17.755844 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.775

Product Information

• Purity: 95%