2-amino-3-methoxy-6-methylbenzoic acid

• ChemBase ID: 268731
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(c(ccc1C)OC)N)C(=O)O
• Canonical SMILES: COc1ccc(c(c1N)C(=O)O)C
• InChI: InChI=1S/C9H11NO3/c1-5-3-4-6(13-2)8(10)7(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: RIZUORRXYRGMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methoxy-6-methylbenzoic acid
• IUPAC Traditional name: 2-amino-3-methoxy-6-methylbenzoic acid
• Synonyms: 2-amino-3-methoxy-6-methylbenzoic acid

Database IDs

• MDL Number: MFCD12149019
• PubChem SID: 164324641
• PubChem CID: 47003404

CALCULATED PROPERTIES

• Acid pKa: 1.9202609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55658793
• LogD (pH = 7.4): -1.1251305
• Log P: 1.2217284
• Molar Refractivity: 49.519 cm^3
• Polarizability: 18.113562 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.451

Product Information

• Purity: 95%