[8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine

• ChemBase ID: 811761
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: C(N)C1(CCC2(OCCO2)CC1)c1cc(ccc1)Cl
• Canonical SMILES: NCC1(CCC2(CC1)OCCO2)c1cccc(c1)Cl
• InChI: InChI=1S/C15H20ClNO2/c16-13-3-1-2-12(10-13)14(11-17)4-6-15(7-5-14)18-8-9-19-15/h1-3,10H,4-9,11,17H2
• InChIKey: JTNDOFORRPLZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
• IUPAC Traditional name: [8-(3-chlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanamine
• Synonyms: 1,4-DIOXASPIRO[4.5]DECANE-8-METHANAMINE, 8-(3-CHLOROPHENYL)

Database IDs

• CAS Number: 887978-99-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29799145
• LogD (pH = 7.4): 0.67417
• Log P: 2.6855965
• Molar Refractivity: 75.8527 cm^3
• Polarizability: 30.141531 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%