3-(2-aminoethyl)-1,3-oxazinan-2-one

• ChemBase ID: 53211
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: N1(CCCOC1=O)CCN
• Canonical SMILES: NCCN1CCCOC1=O
• InChI: InChI=1S/C6H12N2O2/c7-2-4-8-3-1-5-10-6(8)9/h1-5,7H2
• InChIKey: FTQJIMMAQDHBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-1,3-oxazinan-2-one
• IUPAC Traditional name: 3-(2-aminoethyl)-1,3-oxazinan-2-one
• Synonyms: 3-(2-Aminoethyl)-1,3-oxazinan-2-one

Database IDs

• CAS Number: 936940-07-7
• MDL Number: MFCD09864338
• PubChem SID: 162057974
• PubChem CID: 28064014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8119555
• LogD (pH = 7.4): -2.6103528
• Log P: -0.87219405
• Molar Refractivity: 36.7291 cm^3
• Polarizability: 14.520407 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%