2-amino-5-chloro-3-methoxybenzoic acid

• ChemBase ID: 284126
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(c(c(cc(c1)Cl)OC)N)C(=O)O
• Canonical SMILES: COc1cc(Cl)cc(c1N)C(=O)O
• InChI: InChI=1S/C8H8ClNO3/c1-13-6-3-4(9)2-5(7(6)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: RBTMYPGXTXTKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloro-3-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-5-chloro-3-methoxybenzoic acid
• Synonyms: 2-amino-5-chloro-3-methoxybenzoic acid

Database IDs

• MDL Number: MFCD20040043
• PubChem SID: 180669657
• PubChem CID: 54595874

CALCULATED PROPERTIES

• Acid pKa: 4.3617444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.59644455
• LogD (pH = 7.4): -1.1172485
• Log P: 1.8982762
• Molar Refractivity: 49.2826 cm^3
• Polarizability: 18.294964 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.037

Product Information

• Purity: 95%