4-(2-aminoethoxy)-3-methoxybenzoic acid

• ChemBase ID: 55994
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: C(=O)(c1cc(c(cc1)OCCN)OC)O
• Canonical SMILES: NCCOc1ccc(cc1OC)C(=O)O
• InChI: InChI=1S/C10H13NO4/c1-14-9-6-7(10(12)13)2-3-8(9)15-5-4-11/h2-3,6H,4-5,11H2,1H3,(H,12,13)
• InChIKey: SDQRTNBCFGCDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-3-methoxybenzoic acid
• IUPAC Traditional name: 4-(2-aminoethoxy)-3-methoxybenzoic acid
• Synonyms: 4-(2-Aminoethoxy)-3-methoxybenzoic acid

Database IDs

• CAS Number: 1011408-00-6
• MDL Number: MFCD10039564
• PubChem SID: 162060757
• PubChem CID: 24206883

CALCULATED PROPERTIES

• Acid pKa: 4.136983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7588311
• LogD (pH = 7.4): -1.7490896
• Log P: -1.7461562
• Molar Refractivity: 54.1904 cm^3
• Polarizability: 21.100609 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false