{1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl}methanol

• ChemBase ID: 274190
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N1(Cc2c(Cl)cccc2)C(CO)CCC1
• Canonical SMILES: OCC1CCCN1Cc1ccccc1Cl
• InChI: InChI=1S/C12H16ClNO/c13-12-6-2-1-4-10(12)8-14-7-3-5-11(14)9-15/h1-2,4,6,11,15H,3,5,7-9H2
• InChIKey: BFYLBYRGTUNXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl}methanol
• IUPAC Traditional name: {1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl}methanol
• Synonyms: {1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl}methanol

Database IDs

• MDL Number: MFCD10004522
• PubChem SID: 164330100
• PubChem CID: 24276001

CALCULATED PROPERTIES

• Acid pKa: 15.112013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35259253
• LogD (pH = 7.4): 1.4215131
• Log P: 2.2941499
• Molar Refractivity: 62.909 cm^3
• Polarizability: 24.654741 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.688

Product Information

• Purity: 95%