3,4-dihydro-2H-pyran-2-ylmethanamine

• ChemBase ID: 273198
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: O1C=CCCC1CN
• Canonical SMILES: NCC1CCC=CO1
• InChI: InChI=1S/C6H11NO/c7-5-6-3-1-2-4-8-6/h2,4,6H,1,3,5,7H2
• InChIKey: VNMHHVDXXHZGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-pyran-2-ylmethanamine
• IUPAC Traditional name: 3,4-dihydro-2H-pyran-2-ylmethanamine
• Synonyms: 3,4-dihydro-2H-pyran-2-ylmethanamine

Database IDs

• MDL Number: MFCD00023814
• PubChem SID: 164329108
• PubChem CID: 255581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7356434
• LogD (pH = 7.4): -1.7763941
• Log P: 0.24967787
• Molar Refractivity: 32.8676 cm^3
• Polarizability: 13.029195 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.283

Product Information

• Purity: 95%