5-(aminomethyl)oxolane-3-carboxamide

• ChemBase ID: 275014
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: C1(C(=O)N)COC(C1)CN
• Canonical SMILES: NCC1OCC(C1)C(=O)N
• InChI: InChI=1S/C6H12N2O2/c7-2-5-1-4(3-10-5)6(8)9/h4-5H,1-3,7H2,(H2,8,9)
• InChIKey: GSHYJEADIAKEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)oxolane-3-carboxamide
• IUPAC Traditional name: 5-(aminomethyl)oxolane-3-carboxamide
• Synonyms: 5-(aminomethyl)oxolane-3-carboxamide

Database IDs

• MDL Number: MFCD18839060
• PubChem SID: 164330924
• PubChem CID: 54593472

CALCULATED PROPERTIES

• Acid pKa: 16.310308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.580428
• LogD (pH = 7.4): -3.4005797
• Log P: -1.6351604
• Molar Refractivity: 36.0816 cm^3
• Polarizability: 14.520407 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.662

Product Information

• Purity: 95%