3-(aminomethyl)oxolan-3-ol

• ChemBase ID: 243408
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C1(CCOC1)(O)CN
• Canonical SMILES: NCC1(O)COCC1
• InChI: InChI=1S/C5H11NO2/c6-3-5(7)1-2-8-4-5/h7H,1-4,6H2
• InChIKey: JYTKAOGAECWBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)oxolan-3-ol
• IUPAC Traditional name: 3-(aminomethyl)oxolan-3-ol
• Synonyms: 3-(aminomethyl)oxolan-3-ol

Database IDs

• MDL Number: MFCD18333807
• PubChem SID: 164299318
• PubChem CID: 57457838

CALCULATED PROPERTIES

• Acid pKa: 13.593157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.485295
• LogD (pH = 7.4): -3.6050348
• Log P: -1.4905658
• Molar Refractivity: 29.7108 cm^3
• Polarizability: 12.073888 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.322

Product Information

• Purity: 95%