methyl 2-(4-aminooxan-4-yl)acetate

• ChemBase ID: 285833
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(C(=O)OC)C1(N)CCOCC1
• Canonical SMILES: COC(=O)CC1(N)CCOCC1
• InChI: InChI=1S/C8H15NO3/c1-11-7(10)6-8(9)2-4-12-5-3-8/h2-6,9H2,1H3
• InChIKey: GQUKUDVUDSFVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-aminooxan-4-yl)acetate
• IUPAC Traditional name: methyl 2-(4-aminooxan-4-yl)acetate
• Synonyms: methyl 2-(4-aminooxan-4-yl)acetate; (4-Amino-tetrahydro-pyran-4-yl)-acetic acid methyl ester

Database IDs

• CAS Number: 178242-93-8
• MDL Number: MFCD07784121
• PubChem SID: 180671364
• PubChem CID: 25418820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8826284
• LogD (pH = 7.4): -3.0885086
• Log P: -0.87961394
• Molar Refractivity: 43.837 cm^3
• Polarizability: 17.755844 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.777

Product Information

• Purity: 95%; 97%