3-(2-methylphenyl)pyrrolidin-3-ol hydrochloride

• ChemBase ID: 143970
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: Cc1ccccc1C1(CCNC1)O.Cl
• Canonical SMILES: Cc1ccccc1C1(O)CNCC1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-9-4-2-3-5-10(9)11(13)6-7-12-8-11;/h2-5,12-13H,6-8H2,1H3;1H
• InChIKey: TXIRCOWTLPJWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: 3-(2-methylphenyl)pyrrolidin-3-ol hydrochloride
• Synonyms: 3-(2-Methylphenyl)pyrrolidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD13186097
• PubChem SID: 162238187
• PubChem CID: 47000719

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -2.0007331
• LogD (pH = 7.4): -1.4499309
• Log P: 1.2268846
• Molar Refractivity: 53.0957 cm^3
• Polarizability: 20.881205 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.693394
• H Acceptors: 2

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H16ClNO

DETAILS

Sigma Aldrich - CBR00824

Other Notes
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Legal Information
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