3-{[(4-methoxypyrimidin-2-yl)amino]methyl}benzoic acid

• ChemBase ID: 246950
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1c(nccc1OC)NCc1cc(C(=O)O)ccc1
• Canonical SMILES: COc1ccnc(n1)NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H13N3O3/c1-19-11-5-6-14-13(16-11)15-8-9-3-2-4-10(7-9)12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: YPCWZPSQJXALQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-methoxypyrimidin-2-yl)amino]methyl}benzoic acid
• IUPAC Traditional name: 3-{[(4-methoxypyrimidin-2-yl)amino]methyl}benzoic acid
• Synonyms: 3-{[(4-methoxypyrimidin-2-yl)amino]methyl}benzoic acid

Database IDs

• MDL Number: MFCD13166808
• PubChem SID: 164302860
• PubChem CID: 60893893

CALCULATED PROPERTIES

• Acid pKa: 3.9546528
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5136765
• LogD (pH = 7.4): -1.0962745
• Log P: 1.0245484
• Molar Refractivity: 71.5076 cm^3
• Polarizability: 25.992893 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.646

Product Information

• Purity: 95%