1,4-dioxaspiro[4.4]nonan-2-ylmethanamine

• ChemBase ID: 246697
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C12(OC(CO1)CN)CCCC2
• Canonical SMILES: NCC1COC2(O1)CCCC2
• InChI: InChI=1S/C8H15NO2/c9-5-7-6-10-8(11-7)3-1-2-4-8/h7H,1-6,9H2
• InChIKey: ZOLMPZZVRYBREN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxaspiro[4.4]nonan-2-ylmethanamine
• IUPAC Traditional name: 1,4-dioxaspiro[4.4]nonan-2-ylmethanamine
• Synonyms: 1,4-dioxaspiro[4.4]nonan-2-ylmethanamine

Database IDs

• MDL Number: MFCD10032746
• PubChem SID: 164302607
• PubChem CID: 55263051

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4122255
• LogD (pH = 7.4): -1.4063895
• Log P: 0.5665491
• Molar Refractivity: 41.516 cm^3
• Polarizability: 16.927067 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.463

Product Information

• Purity: 95%