5-chloro-2-(piperidine-1-carbonyl)aniline

• ChemBase ID: 257829
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)N)C(=O)N1CCCCC1
• InChI: InChI=1S/C12H15ClN2O/c13-9-4-5-10(11(14)8-9)12(16)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,14H2
• InChIKey: ONDLGHGVJQYNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(piperidine-1-carbonyl)aniline
• IUPAC Traditional name: 5-chloro-2-(piperidine-1-carbonyl)aniline
• Synonyms: 5-chloro-2-(piperidin-1-ylcarbonyl)aniline

Database IDs

• MDL Number: MFCD09742418
• PubChem SID: 164313739
• PubChem CID: 16795596

CALCULATED PROPERTIES

• Acid pKa: 19.48331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5465746
• LogD (pH = 7.4): 2.5467212
• Log P: 2.5467231
• Molar Refractivity: 66.577 cm^3
• Polarizability: 24.66401 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.823

Product Information

• Purity: 95%