3-(prop-2-yn-1-yloxy)azetidine hydrochloride

• ChemBase ID: 45967
• Molecular Formular: C6H10ClNO
• Molecular Mass: 147.6027
• Monoisotopic Mass: 147.04509163
• SMILES: C1C(CN1)OCC#C.Cl
• Canonical SMILES: C#CCOC1CNC1.Cl
• InChI: InChI=1S/C6H9NO.ClH/c1-2-3-8-6-4-7-5-6;/h1,6-7H,3-5H2;1H
• InChIKey: VERYWYWIDHFMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-yloxy)azetidine hydrochloride
• IUPAC Traditional name: 3-(prop-2-yn-1-yloxy)azetidine hydrochloride
• Synonyms: 3-(2-Propynyloxy)azetidine hydrochloride

Database IDs

• MDL Number: MFCD13559918
• PubChem SID: 162050730
• PubChem CID: 71299285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.076852
• LogD (pH = 7.4): -1.5026263
• Log P: -0.12352881
• Molar Refractivity: 31.0183 cm^3
• Polarizability: 12.173411 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false