4-(3-chloro-4-methylphenyl)piperidin-4-ol

• ChemBase ID: 35362
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C1(c2cc(c(cc2)C)Cl)(CCNCC1)O
• Canonical SMILES: Cc1ccc(cc1Cl)C1(O)CCNCC1
• InChI: InChI=1S/C12H16ClNO/c1-9-2-3-10(8-11(9)13)12(15)4-6-14-7-5-12/h2-3,8,14-15H,4-7H2,1H3
• InChIKey: ZVUFSWNZVOZTKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-methylphenyl)piperidin-4-ol
• IUPAC Traditional name: 4-(3-chloro-4-methylphenyl)piperidin-4-ol
• Synonyms: 4-(3-Chloro-4-methylphenyl)piperidin-4-ol

Database IDs

• CAS Number: 700794-55-4
• MDL Number: MFCD12027280
• PubChem SID: 160998669
• PubChem CID: 23149991

CALCULATED PROPERTIES

• Acid pKa: 13.960104
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2644781
• LogD (pH = 7.4): -0.087057106
• Log P: 1.890889
• Molar Refractivity: 62.7659 cm^3
• Polarizability: 24.571047 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false