1-({[(1-hydroxycyclopentyl)methyl]amino}methyl)cyclopentan-1-ol hydrochloride

• ChemBase ID: 273577
• Molecular Formular: C12H24ClNO2
• Molecular Mass: 249.77746
• Monoisotopic Mass: 249.14955669
• SMILES: C1(O)(CNCC2(O)CCCC2)CCCC1.Cl
• Canonical SMILES: OC1(CCCC1)CNCC1(O)CCCC1.Cl
• InChI: InChI=1S/C12H23NO2.ClH/c14-11(5-1-2-6-11)9-13-10-12(15)7-3-4-8-12;/h13-15H,1-10H2;1H
• InChIKey: FAFLOODXESKNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[(1-hydroxycyclopentyl)methyl]amino}methyl)cyclopentan-1-ol hydrochloride
• IUPAC Traditional name: 1-({[(1-hydroxycyclopentyl)methyl]amino}methyl)cyclopentan-1-ol hydrochloride
• Synonyms: 1-({[(1-hydroxycyclopentyl)methyl]amino}methyl)cyclopentan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18785514
• PubChem SID: 164329487
• PubChem CID: 54592878

CALCULATED PROPERTIES

• Acid pKa: 14.11819
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2355828
• LogD (pH = 7.4): -1.5397434
• Log P: 0.98385864
• Molar Refractivity: 59.8836 cm^3
• Polarizability: 24.138618 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.461

Product Information

• Purity: 95%