1,4-dioxaspiro[4.5]decan-2-ylmethanamine

• ChemBase ID: 118371
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C12(OC(CO1)CN)CCCCC2
• Canonical SMILES: NCC1COC2(O1)CCCCC2
• InChI: InChI=1S/C9H17NO2/c10-6-8-7-11-9(12-8)4-2-1-3-5-9/h8H,1-7,10H2
• InChIKey: FHXNYYFOSMSGPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxaspiro[4.5]decan-2-ylmethanamine
• IUPAC Traditional name: 1,4-dioxaspiro[4.5]decan-2-ylmethanamine
• Synonyms: (1,4-dioxaspiro[4.5]dec-2-ylmethyl)amine; 1,4-dioxaspiro[4.5]decan-2-ylmethanamine

Database IDs

• CAS Number: 45982-66-9
• MDL Number: MFCD10032747
• PubChem SID: 162090161
• PubChem CID: 11041163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9676567
• LogD (pH = 7.4): -0.96182084
• Log P: 1.0111178
• Molar Refractivity: 46.117 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

• Partition Coefficient: 1.638
• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%; 95+%