3-aminooxolane-3-carboxylic acid

• ChemBase ID: 63589
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C1COCC1(N)C(=O)O
• Canonical SMILES: OC(=O)C1(N)COCC1
• InChI: InChI=1S/C5H9NO3/c6-5(4(7)8)1-2-9-3-5/h1-3,6H2,(H,7,8)
• InChIKey: ATUWXXVBEAYCSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminooxolane-3-carboxylic acid
• IUPAC Traditional name: 3-aminooxolane-3-carboxylic acid
• Synonyms: 3-aminooxolane-3-carboxylic acid; 3-Aminotetrahydrofuran-3-carboxylic acid

Database IDs

• CAS Number: 125218-55-5
• MDL Number: MFCD08460976
• PubChem SID: 162029328
• PubChem CID: 543662

CALCULATED PROPERTIES

• Acid pKa: 2.0267582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2802813
• LogD (pH = 7.4): -3.2888954
• Log P: -3.2804418
• Molar Refractivity: 29.6533 cm^3
• Polarizability: 12.049111 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): -1.632

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%