2-amino-3-(oxan-4-yl)propanoic acid

• ChemBase ID: 240987
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(C(CC1CCOCC1)N)O
• Canonical SMILES: NC(C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C8H15NO3/c9-7(8(10)11)5-6-1-3-12-4-2-6/h6-7H,1-5,9H2,(H,10,11)
• InChIKey: JSHHRIISICNOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(oxan-4-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(oxan-4-yl)propanoic acid
• Synonyms: 2-amino-3-(oxan-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD13193143
• PubChem SID: 164296897
• PubChem CID: 62386234

CALCULATED PROPERTIES

• Acid pKa: 2.408656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4094582
• LogD (pH = 7.4): -2.4122465
• Log P: -2.4093435
• Molar Refractivity: 43.7202 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): -2.873

Product Information

• Purity: 95%