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

• ChemBase ID: 123785
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: C(=O)(N1CCCC1)c1cc(c(cc1)Cl)N
• Canonical SMILES: O=C(c1ccc(c(c1)N)Cl)N1CCCC1
• InChI: InChI=1S/C11H13ClN2O/c12-9-4-3-8(7-10(9)13)11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6,13H2
• InChIKey: SWHCTGFQQPMRIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 2-chloro-5-(pyrrolidine-1-carbonyl)aniline
• Synonyms: (3-amino-4-chlorophenyl)(pyrrolidin-1-yl)methanone; 2-chloro-5-[(pyrrolidin-1-yl)carbonyl]aniline; 2-chloro-5-(pyrrolidin-1-ylcarbonyl)aniline

Database IDs

• CAS Number: 905810-24-4
• MDL Number: MFCD08685815
• PubChem SID: 162218138
• PubChem CID: 16481150

CALCULATED PROPERTIES

• Acid pKa: 19.934793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4520638
• LogD (pH = 7.4): 1.4521533
• Log P: 1.4521544
• Molar Refractivity: 61.976 cm^3
• Polarizability: 22.830645 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.358

Product Information

• Purity: 95%