2-[(3-aminopiperidin-1-yl)methyl]-4-chlorophenol

• ChemBase ID: 273118
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: c1(CN2CC(N)CCC2)c(ccc(c1)Cl)O
• Canonical SMILES: NC1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C12H17ClN2O/c13-10-3-4-12(16)9(6-10)7-15-5-1-2-11(14)8-15/h3-4,6,11,16H,1-2,5,7-8,14H2
• InChIKey: UHPPSCWPDXDGGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminopiperidin-1-yl)methyl]-4-chlorophenol
• IUPAC Traditional name: 2-[(3-aminopiperidin-1-yl)methyl]-4-chlorophenol
• Synonyms: 2-[(3-aminopiperidin-1-yl)methyl]-4-chlorophenol

Database IDs

• MDL Number: MFCD14617598
• PubChem SID: 164329028
• PubChem CID: 54592752

CALCULATED PROPERTIES

• Acid pKa: 8.134949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8755367
• LogD (pH = 7.4): 0.19271289
• Log P: 0.88996303
• Molar Refractivity: 66.5474 cm^3
• Polarizability: 26.157299 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.284

Product Information

• Purity: 95%