[5-(oxolan-2-yl)oxolan-2-yl]methanamine

• ChemBase ID: 240883
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: O1C(C2OCCC2)CCC1CN
• Canonical SMILES: NCC1CCC(O1)C1CCCO1
• InChI: InChI=1S/C9H17NO2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h7-9H,1-6,10H2
• InChIKey: HCJJGNGEJNEYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(oxolan-2-yl)oxolan-2-yl]methanamine
• IUPAC Traditional name: [5-(oxolan-2-yl)oxolan-2-yl]methanamine
• Synonyms: [5-(oxolan-2-yl)oxolan-2-yl]methanamine

Database IDs

• MDL Number: MFCD22578450
• PubChem SID: 164296793
• PubChem CID: 71756650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7154055
• LogD (pH = 7.4): -1.7682515
• Log P: 0.27148625
• Molar Refractivity: 46.0984 cm^3
• Polarizability: 18.76417 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.162

Product Information

• Purity: 95%