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

• ChemBase ID: 124072
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)N)C(=O)N1CCCC1
• InChI: InChI=1S/C11H13ClN2O/c12-8-3-4-9(10(13)7-8)11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6,13H2
• InChIKey: CJFVHCYKPYDKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 5-chloro-2-(pyrrolidine-1-carbonyl)aniline
• Synonyms: (2-amino-4-chlorophenyl)(pyrrolidin-1-yl)methanone; 5-chloro-2-(pyrrolidin-1-ylcarbonyl)aniline

Database IDs

• MDL Number: MFCD09048733
• PubChem SID: 162218425
• PubChem CID: 16776289

CALCULATED PROPERTIES

• Acid pKa: 19.483309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1020174
• LogD (pH = 7.4): 2.1021528
• Log P: 2.1021545
• Molar Refractivity: 61.976 cm^3
• Polarizability: 22.829346 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.264

Product Information

• Purity: 95%