5-amino-2-chloro-N-cyclohexylbenzamide

• ChemBase ID: 21940
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: c1(C(=O)NC2CCCCC2)c(ccc(c1)N)Cl
• Canonical SMILES: O=C(c1cc(N)ccc1Cl)NC1CCCCC1
• InChI: InChI=1S/C13H17ClN2O/c14-12-7-6-9(15)8-11(12)13(17)16-10-4-2-1-3-5-10/h6-8,10H,1-5,15H2,(H,16,17)
• InChIKey: WYQDSKAXZHUYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-cyclohexylbenzamide
• IUPAC Traditional name: 5-amino-2-chloro-N-cyclohexylbenzamide
• Synonyms: 5-Amino-2-chloro-N-cyclohexylbenzamide

Database IDs

• MDL Number: MFCD08728065
• PubChem SID: 160985247
• PubChem CID: 16641286

CALCULATED PROPERTIES

• Acid pKa: 13.827113
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.621168
• LogD (pH = 7.4): 2.6219413
• Log P: 2.6219513
• Molar Refractivity: 70.5525 cm^3
• Polarizability: 26.501156 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.026

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%