3-amino-3-(oxan-4-yl)propanamide hydrochloride

• ChemBase ID: 286048
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: C(C(=O)N)C(C1CCOCC1)N.Cl
• Canonical SMILES: NC(C1CCOCC1)CC(=O)N.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c9-7(5-8(10)11)6-1-3-12-4-2-6;/h6-7H,1-5,9H2,(H2,10,11);1H
• InChIKey: BCMKGRSZYLBCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(oxan-4-yl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-3-(oxan-4-yl)propanamide hydrochloride
• Synonyms: 3-amino-3-(oxan-4-yl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD21602694
• PubChem SID: 180671579
• PubChem CID: 72149967

CALCULATED PROPERTIES

• Acid pKa: 16.552536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2133517
• LogD (pH = 7.4): -3.1990898
• Log P: -1.2358515
• Molar Refractivity: 45.4887 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.523

Product Information

• Purity: 95%