2-chloro-5-[(3-methylbutan-2-yl)amino]benzoic acid

• ChemBase ID: 279371
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: c1(C(=O)O)c(ccc(NC(C(C)C)C)c1)Cl
• Canonical SMILES: CC(C(Nc1ccc(c(c1)C(=O)O)Cl)C)C
• InChI: InChI=1S/C12H16ClNO2/c1-7(2)8(3)14-9-4-5-11(13)10(6-9)12(15)16/h4-8,14H,1-3H3,(H,15,16)
• InChIKey: AKMSHFJDCRLMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(3-methylbutan-2-yl)amino]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(3-methylbutan-2-yl)amino]benzoic acid
• Synonyms: 2-chloro-5-[(3-methylbutan-2-yl)amino]benzoic acid

Database IDs

• MDL Number: MFCD12042662
• PubChem SID: 164335281
• PubChem CID: 43736290

CALCULATED PROPERTIES

• Acid pKa: 2.9154067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.597074
• LogD (pH = 7.4): 0.17479439
• Log P: 1.9433613
• Molar Refractivity: 66.4758 cm^3
• Polarizability: 24.893671 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.744

Product Information

• Purity: 95%