2-(3,6-dihydro-2H-pyran-4-yl)ethan-1-amine hydrochloride

• ChemBase ID: 243011
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: C1(=CCOCC1)CCN.Cl
• Canonical SMILES: NCCC1=CCOCC1.Cl
• InChI: InChI=1S/C7H13NO.ClH/c8-4-1-7-2-5-9-6-3-7;/h2H,1,3-6,8H2;1H
• InChIKey: RPAPRPMTSOQXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dihydro-2H-pyran-4-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(3,6-dihydro-2H-pyran-4-yl)ethanamine hydrochloride
• Synonyms: 2-(3,6-dihydro-2H-pyran-4-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22578571
• PubChem SID: 164298921
• PubChem CID: 71757140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1098416
• LogD (pH = 7.4): -2.6653075
• Log P: -0.08672911
• Molar Refractivity: 38.5863 cm^3
• Polarizability: 14.872782 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -0.168

Product Information

• Purity: 95%