ethyl 2-amino-2-(oxan-4-yl)acetate hydrochloride

• ChemBase ID: 243957
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: C(=O)(C(C1CCOCC1)N)OCC.Cl
• Canonical SMILES: CCOC(=O)C(C1CCOCC1)N.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c1-2-13-9(11)8(10)7-3-5-12-6-4-7;/h7-8H,2-6,10H2,1H3;1H
• InChIKey: ZZPJKZPTWBYOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-2-(oxan-4-yl)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-2-(oxan-4-yl)acetate hydrochloride
• Synonyms: ethyl 2-amino-2-(oxan-4-yl)acetate hydrochloride

Database IDs

• MDL Number: MFCD22628412
• PubChem SID: 164299867
• PubChem CID: 71757382

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9374405
• LogD (pH = 7.4): -0.34082636
• Log P: -0.011030413
• Molar Refractivity: 48.5599 cm^3
• Polarizability: 19.587364 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.188

Product Information

• Purity: 95%