5-chloro-2-(methylamino)benzoic acid

• ChemBase ID: 276562
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(C(=O)O)c(ccc(c1)Cl)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-10-7-3-2-5(9)4-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)
• InChIKey: YZFWLQHILRFUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(methylamino)benzoic acid
• IUPAC Traditional name: 5-chloro-2-(methylamino)benzoic acid
• Synonyms: 5-chloro-2-(methylamino)benzoic acid

Database IDs

• CAS Number: 33280-14-7
• MDL Number: MFCD01928011
• PubChem SID: 164332472
• PubChem CID: 12511324

CALCULATED PROPERTIES

• Acid pKa: 4.6018257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2616867
• LogD (pH = 7.4): -0.4880918
• Log P: 2.3576515
• Molar Refractivity: 48.3128 cm^3
• Polarizability: 17.554262 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.208

Product Information

• Purity: 95%