2-amino-3-(oxan-2-yl)propanoic acid hydrochloride

• ChemBase ID: 241874
• Molecular Formular: C8H16ClNO3
• Molecular Mass: 209.67054
• Monoisotopic Mass: 209.08187106
• SMILES: C(=O)(C(CC1OCCCC1)N)O.Cl
• Canonical SMILES: OC(=O)C(CC1CCCCO1)N.Cl
• InChI: InChI=1S/C8H15NO3.ClH/c9-7(8(10)11)5-6-3-1-2-4-12-6;/h6-7H,1-5,9H2,(H,10,11);1H
• InChIKey: CICRNYNUJWRYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(oxan-2-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(oxan-2-yl)propanoic acid hydrochloride
• Synonyms: 2-amino-3-(oxan-2-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22565946
• PubChem SID: 164297784
• PubChem CID: 71756897

CALCULATED PROPERTIES

• Acid pKa: 2.407415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2746527
• LogD (pH = 7.4): -2.277961
• Log P: -2.274553
• Molar Refractivity: 43.4698 cm^3
• Polarizability: 17.513292 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.551

Product Information

• Purity: 95%