3-(aminomethyl)oxetan-3-ol

• ChemBase ID: 61781
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: O1CC(C1)(CN)O
• Canonical SMILES: NCC1(O)COC1
• InChI: InChI=1S/C4H9NO2/c5-1-4(6)2-7-3-4/h6H,1-3,5H2
• InChIKey: VJXPRLZGWQAQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1305208-47-2
• MDL Number: MFCD20444451
• PubChem SID: 162027522
• PubChem CID: 53346592

CALCULATED PROPERTIES

• Acid pKa: 13.1438675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.538996
• LogD (pH = 7.4): -3.6044178
• Log P: -1.5505255
• Molar Refractivity: 24.8454 cm^3
• Polarizability: 10.246324 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%