2-amino-2-(oxolan-3-yl)acetic acid

• ChemBase ID: 280829
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(=O)(C(C1COCC1)N)O
• Canonical SMILES: OC(=O)C(C1COCC1)N
• InChI: InChI=1S/C6H11NO3/c7-5(6(8)9)4-1-2-10-3-4/h4-5H,1-3,7H2,(H,8,9)
• InChIKey: HAKFKLNJIKJGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(oxolan-3-yl)acetic acid
• IUPAC Traditional name: amino(oxolan-3-yl)acetic acid
• Synonyms: amino(tetrahydrofuran-3-yl)acetic acid; AMINO-(TETRAHYDRO-FURAN-3-YL)-ACETIC ACID

Database IDs

• CAS Number: 1169930-49-7
• MDL Number: MFCD01859912
• PubChem SID: 180666360
• PubChem CID: 22309151

CALCULATED PROPERTIES

• Acid pKa: 2.2162526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.179188
• LogD (pH = 7.4): -3.1821215
• Log P: -3.179146
• Molar Refractivity: 34.3424 cm^3
• Polarizability: 13.865244 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.599

Product Information

• Purity: 95%; 98%