2-amino-5-(2-methylphenoxy)benzoic acid

• ChemBase ID: 297176
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: Cc1ccccc1Oc1ccc(c(c1)C(=O)O)N
• Canonical SMILES: Cc1ccccc1Oc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C14H13NO3/c1-9-4-2-3-5-13(9)18-10-6-7-12(15)11(8-10)14(16)17/h2-8H,15H2,1H3,(H,16,17)
• InChIKey: XJZGSKLLSIYBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(2-methylphenoxy)benzoic acid
• IUPAC Traditional name: 2-amino-5-(2-methylphenoxy)benzoic acid
• Synonyms: 2-Amino-5-(2-methylphenoxy)benzoic acid

Database IDs

• CAS Number: 885268-00-8
• MDL Number: MFCD06409280
• PubChem SID: 180682707
• PubChem CID: 44669090

CALCULATED PROPERTIES

• Acid pKa: 4.7185984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3604991
• LogD (pH = 7.4): 0.6241508
• Log P: 3.4656115
• Molar Refractivity: 69.2966 cm^3
• Polarizability: 25.885489 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-153°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%