2-amino-3-methoxy-5-methylbenzoic acid

• ChemBase ID: 284288
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(c(cc(c1)C)OC)N)C(=O)O
• Canonical SMILES: COc1cc(C)cc(c1N)C(=O)O
• InChI: InChI=1S/C9H11NO3/c1-5-3-6(9(11)12)8(10)7(4-5)13-2/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: MZBBOQIBKZOHDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methoxy-5-methylbenzoic acid
• IUPAC Traditional name: 2-amino-3-methoxy-5-methylbenzoic acid
• Synonyms: 2-amino-3-methoxy-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD12805607
• PubChem SID: 180669819
• PubChem CID: 9442556

CALCULATED PROPERTIES

• Acid pKa: 2.0556803
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6560334
• LogD (pH = 7.4): -1.0197935
• Log P: 1.1955116
• Molar Refractivity: 49.519 cm^3
• Polarizability: 18.112331 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.751

Product Information

• Purity: 95%