{1-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-yl}methanol

• ChemBase ID: 61970
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: N1(Cc2c(cc(cc2)Cl)Cl)C(CO)CCC1
• Canonical SMILES: OCC1CCCN1Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H15Cl2NO/c13-10-4-3-9(12(14)6-10)7-15-5-1-2-11(15)8-16/h3-4,6,11,16H,1-2,5,7-8H2
• InChIKey: DZYWUHVYUYHVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-yl}methanol
• IUPAC Traditional name: {1-[(2,4-dichlorophenyl)methyl]pyrrolidin-2-yl}methanol
• Synonyms: [1-(2,4-Dichloro-benzyl)-pyrrolidin-2-yl]-methanol

Database IDs

• MDL Number: MFCD01466900
• PubChem SID: 162027709
• PubChem CID: 3161761

CALCULATED PROPERTIES

• Acid pKa: 15.112011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1316757
• LogD (pH = 7.4): 2.6586552
• Log P: 2.8981946
• Molar Refractivity: 67.7138 cm^3
• Polarizability: 26.543425 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false