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

• ChemBase ID: 247858
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(nc(ccn1)C)NCc1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1ccnc(n1)NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H13N3O2/c1-9-5-6-14-13(16-9)15-8-10-3-2-4-11(7-10)12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: MDJFNGBAXBUZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17411775
• PubChem SID: 164303768
• PubChem CID: 55154185

CALCULATED PROPERTIES

• Acid pKa: 3.8395088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22151943
• LogD (pH = 7.4): -1.4195988
• Log P: 0.9940193
• Molar Refractivity: 69.3224 cm^3
• Polarizability: 25.20984 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.189

Product Information

• Purity: 95%