2-amino-4-methoxy-5-methylbenzoic acid

• ChemBase ID: 42938
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(cc(c(c1)C)OC)N)C(=O)O
• Canonical SMILES: COc1cc(N)c(cc1C)C(=O)O
• InChI: InChI=1S/C9H11NO3/c1-5-3-6(9(11)12)7(10)4-8(5)13-2/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: MSDGNJASPRYOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methoxy-5-methylbenzoic acid
• IUPAC Traditional name: 2-amino-4-methoxy-5-methylbenzoic acid
• Synonyms: 2-Amino-4-methoxy-5-methylbenzenecarboxylic acid

Database IDs

• MDL Number: MFCD11840969
• PubChem SID: 162047701
• PubChem CID: 40148023

CALCULATED PROPERTIES

• Acid pKa: 5.0844674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1777295
• LogD (pH = 7.4): -0.5531993
• Log P: 1.807653
• Molar Refractivity: 49.519 cm^3
• Polarizability: 18.111734 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 (dec) °C; 180°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%