[3-(aminomethyl)oxetan-3-yl]methanol

• ChemBase ID: 63940
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C1OCC1(CN)CO
• Canonical SMILES: NCC1(CO)COC1
• InChI: InChI=1S/C5H11NO2/c6-1-5(2-7)3-8-4-5/h7H,1-4,6H2
• InChIKey: GGYZOSLAJSUXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(aminomethyl)oxetan-3-yl]methanol
• IUPAC Traditional name: [3-(aminomethyl)oxetan-3-yl]methanol
• Synonyms: [3-(aminomethyl)oxetan-3-yl]methanol; 3-Aminomethyl-3-hydroxymethyloxetane; (3-(Aminomethyl)oxetan-3-yl)methanol; [3-(Aminomethyl)oxetan-3-yl]methanol, [3-(Hydroxymethyl)oxetan-3-yl]methylamine; 3-(Aminomethyl)-3-(hydroxymethyl)oxetane 90+%

Database IDs

• CAS Number: 45513-32-4
• MDL Number: MFCD09800579
• PubChem SID: 162029679
• PubChem CID: 18706850

CALCULATED PROPERTIES

• Acid pKa: 14.930825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.6614113
• LogD (pH = 7.4): -3.6481075
• Log P: -1.6837647
• Molar Refractivity: 29.8751 cm^3
• Polarizability: 12.073888 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.363

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%