2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]phenol

• ChemBase ID: 43412
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: N1(CC(C(C1)CO)c1c(O)cccc1)Cc1ccccc1
• Canonical SMILES: OCC1CN(CC1c1ccccc1O)Cc1ccccc1
• InChI: InChI=1S/C18H21NO2/c20-13-15-11-19(10-14-6-2-1-3-7-14)12-17(15)16-8-4-5-9-18(16)21/h1-9,15,17,20-21H,10-13H2
• InChIKey: JPLSIBRFAFEEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]phenol
• IUPAC Traditional name: 2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]phenol
• Synonyms: 2-[1-Benzyl-4-(hydroxymethyl)tetrahydro-1H-pyrrol-3-yl]benzenol

Database IDs

• MDL Number: MFCD10758080
• PubChem SID: 162048175
• PubChem CID: 19694419

CALCULATED PROPERTIES

• Acid pKa: 10.416898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8038191
• LogD (pH = 7.4): 0.6844411
• Log P: 2.257127
• Molar Refractivity: 84.9907 cm^3
• Polarizability: 32.92881 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%