5-(2,5-difluorophenyl)pyrrolidin-3-ol hydrochloride

• ChemBase ID: 242516
• Molecular Formular: C10H12ClF2NO
• Molecular Mass: 235.6581864
• Monoisotopic Mass: 235.05754813
• SMILES: c1(C2NCC(C2)O)c(ccc(c1)F)F.Cl
• Canonical SMILES: OC1CC(NC1)c1cc(F)ccc1F.Cl
• InChI: InChI=1S/C10H11F2NO.ClH/c11-6-1-2-9(12)8(3-6)10-4-7(14)5-13-10;/h1-3,7,10,13-14H,4-5H2;1H
• InChIKey: DQVRIQDOZHMLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-difluorophenyl)pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: 5-(2,5-difluorophenyl)pyrrolidin-3-ol hydrochloride
• Synonyms: 5-(2,5-difluorophenyl)pyrrolidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD22566059
• PubChem SID: 164298426
• PubChem CID: 71757033

CALCULATED PROPERTIES

• Acid pKa: 14.83431
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9060513
• LogD (pH = 7.4): -0.43901372
• Log P: 1.1348654
• Molar Refractivity: 48.2679 cm^3
• Polarizability: 18.514616 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.917

Product Information

• Purity: 95%