2-amino-6-chloro-3-methoxybenzoic acid

• ChemBase ID: 267146
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(c(c(ccc1Cl)OC)N)C(=O)O
• Canonical SMILES: COc1ccc(c(c1N)C(=O)O)Cl
• InChI: InChI=1S/C8H8ClNO3/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: PYXKVCKQZJCFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-3-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-6-chloro-3-methoxybenzoic acid
• Synonyms: 2-amino-6-chloro-3-methoxybenzoic acid

Database IDs

• MDL Number: MFCD12149018
• PubChem SID: 164323056
• PubChem CID: 12532259

CALCULATED PROPERTIES

• Acid pKa: 1.0028316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13841878
• LogD (pH = 7.4): -1.4877676
• Log P: 1.2992512
• Molar Refractivity: 49.2826 cm^3
• Polarizability: 18.316528 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.437

Product Information

• Purity: 95%