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

• ChemBase ID: 268548
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: C(=O)(N1CCCCC1)c1cc(c(cc1)Cl)N
• Canonical SMILES: O=C(c1ccc(c(c1)N)Cl)N1CCCCC1
• InChI: InChI=1S/C12H15ClN2O/c13-10-5-4-9(8-11(10)14)12(16)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,14H2
• InChIKey: HASRYCYCAUWJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91766-96-0
• MDL Number: MFCD08685816
• PubChem SID: 164324458
• PubChem CID: 16090775

CALCULATED PROPERTIES

• Acid pKa: 19.934795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8966252
• LogD (pH = 7.4): 1.8967218
• Log P: 1.8967232
• Molar Refractivity: 66.577 cm^3
• Polarizability: 24.665314 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.917

Product Information

• Purity: 95%