3-(pyrrolidin-1-yl)oxan-4-amine dihydrochloride

• ChemBase ID: 274899
• Molecular Formular: C9H20Cl2N2O
• Molecular Mass: 243.1739
• Monoisotopic Mass: 242.09526863
• SMILES: N1(C2C(N)CCOC2)CCCC1.Cl.Cl
• Canonical SMILES: NC1CCOCC1N1CCCC1.Cl.Cl
• InChI: InChI=1S/C9H18N2O.2ClH/c10-8-3-6-12-7-9(8)11-4-1-2-5-11;;/h8-9H,1-7,10H2;2*1H
• InChIKey: TUMRRDQCTZQWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)oxan-4-amine dihydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)oxan-4-amine dihydrochloride
• Synonyms: 3-(pyrrolidin-1-yl)oxan-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD18917277
• PubChem SID: 164330809
• PubChem CID: 54593418

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.9826517
• LogD (pH = 7.4): -2.7104776
• Log P: -0.24002345
• Molar Refractivity: 48.7592 cm^3
• Polarizability: 19.593437 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.17

Product Information

• Purity: 95%