8-amino-1,4-dioxaspiro[4.5]decane-8-carbonitrile

• ChemBase ID: 267787
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: C12(OCCO1)CCC(C#N)(N)CC2
• Canonical SMILES: N#CC1(N)CCC2(CC1)OCCO2
• InChI: InChI=1S/C9H14N2O2/c10-7-8(11)1-3-9(4-2-8)12-5-6-13-9/h1-6,11H2
• InChIKey: DCOVNWPDKUEWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-1,4-dioxaspiro[4.5]decane-8-carbonitrile
• IUPAC Traditional name: 8-amino-1,4-dioxaspiro[4.5]decane-8-carbonitrile
• Synonyms: 8-amino-1,4-dioxaspiro[4.5]decane-8-carbonitrile

Database IDs

• MDL Number: MFCD09736218
• PubChem SID: 164323697
• PubChem CID: 16789452

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4805344
• LogD (pH = 7.4): -0.12607461
• Log P: 0.018813554
• Molar Refractivity: 46.9277 cm^3
• Polarizability: 18.63464 Å^3
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.912

Product Information

• Purity: 95%