ethyl 2-(3-aminooxetan-3-yl)acetate

• ChemBase ID: 64077
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C1(COC1)(N)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC1(N)COC1
• InChI: InChI=1S/C7H13NO3/c1-2-11-6(9)3-7(8)4-10-5-7/h2-5,8H2,1H3
• InChIKey: IOZAQTKXFQIWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-aminooxetan-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-aminooxetan-3-yl)acetate
• Synonyms: Ethyl (3-amino-3-oxetanyl)acetate; Ethyl 2-(3-aminooxetan-3-yl)acetate

Database IDs

• CAS Number: 1207175-54-9
• MDL Number: MFCD14586408
• PubChem SID: 162029816
• PubChem CID: 55280628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.106952
• LogD (pH = 7.4): -1.4191558
• Log P: -0.64272547
• Molar Refractivity: 38.8548 cm^3
• Polarizability: 15.927211 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H13NO3

DETAILS

Sigma Aldrich - L500003

Other Notes
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