1,4-dioxaspiro[4.5]decan-7-ylmethanamine

• ChemBase ID: 273200
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C12(OCCO1)CC(CN)CCC2
• Canonical SMILES: NCC1CCCC2(C1)OCCO2
• InChI: InChI=1S/C9H17NO2/c10-7-8-2-1-3-9(6-8)11-4-5-12-9/h8H,1-7,10H2
• InChIKey: LQCUYCCICRWMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxaspiro[4.5]decan-7-ylmethanamine
• IUPAC Traditional name: 1,4-dioxaspiro[4.5]decan-7-ylmethanamine
• Synonyms: 1,4-dioxaspiro[4.5]decan-7-ylmethanamine

Database IDs

• MDL Number: MFCD18483288
• PubChem SID: 164329110
• PubChem CID: 238238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4544215
• LogD (pH = 7.4): -2.0399268
• Log P: 0.569747
• Molar Refractivity: 46.5548 cm^3
• Polarizability: 18.76417 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.525

Product Information

• Purity: 95%