[3-(4-chlorophenyl)oxetan-3-yl]methanamine

• ChemBase ID: 800593
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: NCC1(COC1)c1ccc(cc1)Cl
• Canonical SMILES: NCC1(COC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H12ClNO/c11-9-3-1-8(2-4-9)10(5-12)6-13-7-10/h1-4H,5-7,12H2
• InChIKey: QELDBUQHLAHJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenyl)oxetan-3-yl]methanamine
• IUPAC Traditional name: [3-(4-chlorophenyl)oxetan-3-yl]methanamine
• Synonyms: [3-(4-CHLOROPHENYL)OXETAN-3-YL]METHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6323746
• LogD (pH = 7.4): -0.55650574
• Log P: 1.3348551
• Molar Refractivity: 53.0002 cm^3
• Polarizability: 20.962933 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%