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

• ChemBase ID: 240966
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(C(=O)O)C(C1CCOCC1)N
• Canonical SMILES: NC(C1CCOCC1)CC(=O)O
• InChI: InChI=1S/C8H15NO3/c9-7(5-8(10)11)6-1-3-12-4-2-6/h6-7H,1-5,9H2,(H,10,11)
• InChIKey: LGOBVYUKERSQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(oxan-4-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(oxan-4-yl)propanoic acid
• Synonyms: 3-amino-3-(oxan-4-yl)propanoic acid; 3-AMINO-3-(TETRAHYDRO-2H-PYRAN-4-YL)PROPANOIC ACID

Database IDs

• MDL Number: MFCD07371435
• PubChem SID: 164296876
• PubChem CID: 22309328

CALCULATED PROPERTIES

• Acid pKa: 4.0104446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7029183
• LogD (pH = 7.4): -2.6918688
• Log P: -2.691927
• Molar Refractivity: 43.6665 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

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -3.112

Product Information

• Purity: 95%; 98%