1-(3-aminopropyl)azetidin-3-ol

• ChemBase ID: 50419
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: N1(CC(C1)O)CCCN
• Canonical SMILES: NCCCN1CC(C1)O
• InChI: InChI=1S/C6H14N2O/c7-2-1-3-8-4-6(9)5-8/h6,9H,1-5,7H2
• InChIKey: MUDISGIJYNRYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)azetidin-3-ol
• IUPAC Traditional name: 1-(3-aminopropyl)azetidin-3-ol
• Synonyms: 1-(3-Aminopropyl)-3-azetidinol

Database IDs

• MDL Number: MFCD09745963
• PubChem SID: 162055182
• PubChem CID: 53402692

CALCULATED PROPERTIES

• Acid pKa: 14.793821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.462451
• LogD (pH = 7.4): -3.9880147
• Log P: -1.3487145
• Molar Refractivity: 36.7968 cm^3
• Polarizability: 14.724356 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false