3-oxaspiro[5.5]undecan-9-amine hydrochloride

• ChemBase ID: 235960
• Molecular Formular: C10H20ClNO
• Molecular Mass: 205.7249
• Monoisotopic Mass: 205.12334195
• SMILES: C12(CCC(N)CC1)CCOCC2.Cl
• Canonical SMILES: NC1CCC2(CC1)CCOCC2.Cl
• InChI: InChI=1S/C10H19NO.ClH/c11-9-1-3-10(4-2-9)5-7-12-8-6-10;/h9H,1-8,11H2;1H
• InChIKey: QWRFNBAVRSNGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxaspiro[5.5]undecan-9-amine hydrochloride
• IUPAC Traditional name: 3-oxaspiro[5.5]undecan-9-amine hydrochloride
• Synonyms: 3-oxaspiro[5.5]undecan-9-amine hydrochloride

Database IDs

• MDL Number: MFCD22196485
• PubChem SID: 164291870
• PubChem CID: 71755612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0895762
• LogD (pH = 7.4): -1.8042393
• Log P: 0.9383615
• Molar Refractivity: 49.506 cm^3
• Polarizability: 19.910645 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%