3-(2-aminoethyl)azetidin-3-ol dihydrochloride

• ChemBase ID: 248960
• Molecular Formular: C5H14Cl2N2O
• Molecular Mass: 189.08346
• Monoisotopic Mass: 188.04831844
• SMILES: C1(CCN)(CNC1)O.Cl.Cl
• Canonical SMILES: NCCC1(O)CNC1.Cl.Cl
• InChI: InChI=1S/C5H12N2O.2ClH/c6-2-1-5(8)3-7-4-5;;/h7-8H,1-4,6H2;2*1H
• InChIKey: AUVXGLIXZNDPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)azetidin-3-ol dihydrochloride
• IUPAC Traditional name: 3-(2-aminoethyl)azetidin-3-ol dihydrochloride
• Synonyms: 3-(2-aminoethyl)azetidin-3-ol dihydrochloride

Database IDs

• PubChem SID: 164304870
• PubChem CID: 71758622

CALCULATED PROPERTIES

• Acid pKa: 14.189212
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -7.823184
• LogD (pH = 7.4): -5.6189857
• Log P: -1.8079938
• Molar Refractivity: 31.3917 cm^3
• Polarizability: 12.88451 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.904

Product Information

• Purity: 95%