3-(4-methylphenyl)pyrrolidin-3-ol hydrochloride

• ChemBase ID: 30897
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: C1(c2ccc(cc2)C)(CCNC1)O.Cl
• Canonical SMILES: Cc1ccc(cc1)C1(O)CNCC1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-9-2-4-10(5-3-9)11(13)6-7-12-8-11;/h2-5,12-13H,6-8H2,1H3;1H
• InChIKey: CKVXGJQRCKARJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: 3-(4-methylphenyl)pyrrolidin-3-ol hydrochloride
• Synonyms: 3-(4-methylphenyl)pyrrolidin-3-ol hydrochloride; 3-p-Tolyl-pyrrolidin-3-ol hydrochloride

Database IDs

• MDL Number: MFCD01687418
• PubChem SID: 160994204
• PubChem CID: 3051402

CALCULATED PROPERTIES

• Acid pKa: 13.7099285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0010948
• LogD (pH = 7.4): -1.4580642
• Log P: 1.2268846
• Molar Refractivity: 53.0957 cm^3
• Polarizability: 20.880793 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.361

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%