7,7-dimethyl-N-propyl-2-oxabicyclo[3.2.0]heptan-6-amine hydrochloride

• ChemBase ID: 278171
• Molecular Formular: C11H22ClNO
• Molecular Mass: 219.75148
• Monoisotopic Mass: 219.13899201
• SMILES: C1(C2C(C1NCCC)CCO2)(C)C.Cl
• Canonical SMILES: CCCNC1C2CCOC2C1(C)C.Cl
• InChI: InChI=1S/C11H21NO.ClH/c1-4-6-12-9-8-5-7-13-10(8)11(9,2)3;/h8-10,12H,4-7H2,1-3H3;1H
• InChIKey: UCRPEEYYTKXQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-N-propyl-2-oxabicyclo[3.2.0]heptan-6-amine hydrochloride
• IUPAC Traditional name: 7,7-dimethyl-N-propyl-2-oxabicyclo[3.2.0]heptan-6-amine hydrochloride
• Synonyms: 7,7-dimethyl-N-propyl-2-oxabicyclo[3.2.0]heptan-6-amine hydrochloride

Database IDs

• MDL Number: MFCD19982522
• PubChem SID: 164334081
• PubChem CID: 54594843

CALCULATED PROPERTIES

• Log P: 1.6848708
• Molar Refractivity: 53.5558 cm^3
• Polarizability: 21.75466 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5492845
• LogD (pH = 7.4): -1.167869

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.55

Product Information

• Purity: 95%