5-chloro-2-methoxy-4-(methylamino)benzoic acid

• ChemBase ID: 164381
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: c1(cc(c(cc1OC)NC)Cl)C(=O)O
• Canonical SMILES: COc1cc(NC)c(cc1C(=O)O)Cl
• InChI: InChI=1S/C9H10ClNO3/c1-11-7-4-8(14-2)5(9(12)13)3-6(7)10/h3-4,11H,1-2H3,(H,12,13)
• InChIKey: TXJMYISJXPBNCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-4-(methylamino)benzoic acid
• IUPAC Traditional name: 5-chloro-2-methoxy-4-(methylamino)benzoic acid
• Synonyms: 4-(Methylamino)-5-chloro-2-methoxybenzoic Acid; 5-Chloro-4-(methylamino)-2-methoxybenzoic Acid; 5-Chloro-2-methoxy-4-methylaminobenzoic Acid

Database IDs

• CAS Number: 61694-98-2
• PubChem SID: 162258516
• PubChem CID: 11694216

CALCULATED PROPERTIES

• Acid pKa: 4.220001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24177189
• LogD (pH = 7.4): -1.4756086
• Log P: 1.5499803
• Molar Refractivity: 54.776 cm^3
• Polarizability: 20.119371 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White to Light Gray Solid
• Melting Point: >170°C (dec.)

Safety Information

• Storage Condition: Refrigerator