4-(3-aminopropoxy)oxane hydrochloride

• ChemBase ID: 279016
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: O1CCC(CC1)OCCCN.Cl
• Canonical SMILES: NCCCOC1CCOCC1.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c9-4-1-5-11-8-2-6-10-7-3-8;/h8H,1-7,9H2;1H
• InChIKey: GPGPUACUVWINHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropoxy)oxane hydrochloride
• IUPAC Traditional name: 4-(3-aminopropoxy)oxane hydrochloride
• Synonyms: 4-(3-aminopropoxy)oxane hydrochloride

Database IDs

• MDL Number: MFCD20233576
• PubChem SID: 164334926
• PubChem CID: 54595092

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6737483
• LogD (pH = 7.4): -3.2116795
• Log P: -0.6512885
• Molar Refractivity: 44.3032 cm^3
• Polarizability: 17.64941 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): -0.713

Product Information

• Purity: 95%