2-amino-4-chloro-N-ethylbenzamide

• ChemBase ID: 260023
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: c1(c(cc(cc1)Cl)N)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(cc1N)Cl
• InChI: InChI=1S/C9H11ClN2O/c1-2-12-9(13)7-4-3-6(10)5-8(7)11/h3-5H,2,11H2,1H3,(H,12,13)
• InChIKey: FEFPWPQNYWXQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-N-ethylbenzamide
• IUPAC Traditional name: 2-amino-4-chloro-N-ethylbenzamide
• Synonyms: 2-amino-4-chloro-N-ethylbenzamide

Database IDs

• MDL Number: MFCD09050785
• PubChem SID: 164315933
• PubChem CID: 16778301

CALCULATED PROPERTIES

• Acid pKa: 15.157017
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8293542
• LogD (pH = 7.4): 1.8294872
• Log P: 1.8294889
• Molar Refractivity: 54.2869 cm^3
• Polarizability: 19.88051 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.825

Product Information

• Purity: 95%