N-(2-amino-5-chlorophenyl)furan-2-carboxamide

• ChemBase ID: 255296
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: C(=O)(Nc1cc(ccc1N)Cl)c1occc1
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1ccco1)N
• InChI: InChI=1S/C11H9ClN2O2/c12-7-3-4-8(13)9(6-7)14-11(15)10-2-1-5-16-10/h1-6H,13H2,(H,14,15)
• InChIKey: JOEOFLMHVXVMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-5-chlorophenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(2-amino-5-chlorophenyl)furan-2-carboxamide
• Synonyms: N-(2-amino-5-chlorophenyl)-2-furamide

Database IDs

• MDL Number: MFCD09050720
• PubChem SID: 164311206
• PubChem CID: 16778241

CALCULATED PROPERTIES

• Acid pKa: 9.693651
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9001664
• LogD (pH = 7.4): 1.8983982
• Log P: 1.900496
• Molar Refractivity: 63.4876 cm^3
• Polarizability: 22.85663 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.595

Product Information

• Purity: 95%