5-methoxy-2-(methylamino)benzoic acid

• ChemBase ID: 276561
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(C(=O)O)c(ccc(c1)OC)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)O)OC
• InChI: InChI=1S/C9H11NO3/c1-10-8-4-3-6(13-2)5-7(8)9(11)12/h3-5,10H,1-2H3,(H,11,12)
• InChIKey: SRGBVTRXWNSNIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382222
• PubChem SID: 164332471
• PubChem CID: 18187394

CALCULATED PROPERTIES

• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.1600227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28281027
• LogD (pH = 7.4): -1.2485713
• Log P: 0.5886021
• Molar Refractivity: 49.9712 cm^3
• Polarizability: 18.184084 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.409

Product Information

• Purity: 95%