2-[3-(aminomethyl)oxolan-3-yl]ethan-1-ol

• ChemBase ID: 237413
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C1(COCC1)(CN)CCO
• Canonical SMILES: OCCC1(CN)COCC1
• InChI: InChI=1S/C7H15NO2/c8-5-7(1-3-9)2-4-10-6-7/h9H,1-6,8H2
• InChIKey: QZFVKXCEBXGBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(aminomethyl)oxolan-3-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(aminomethyl)oxolan-3-yl]ethanol
• Synonyms: 2-[3-(aminomethyl)oxolan-3-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD21689075
• PubChem SID: 164293323
• PubChem CID: 66090024

CALCULATED PROPERTIES

• Acid pKa: 15.950155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.098039
• LogD (pH = 7.4): -3.18962
• Log P: -1.1064423
• Molar Refractivity: 39.3851 cm^3
• Polarizability: 15.740703 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.781

Product Information

• Purity: 95%