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

• ChemBase ID: 246869
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c1(ncccn1)NCc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CNc1ncccn1
• InChI: InChI=1S/C12H11N3O2/c16-11(17)10-4-1-3-9(7-10)8-15-12-13-5-2-6-14-12/h1-7H,8H2,(H,16,17)(H,13,14,15)
• InChIKey: AYTHLTZRUGYWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13166802
• PubChem SID: 164302779
• PubChem CID: 60893889

CALCULATED PROPERTIES

• Acid pKa: 4.1176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10184206
• LogD (pH = 7.4): -1.5568906
• Log P: 1.2099509
• Molar Refractivity: 64.7309 cm^3
• Polarizability: 23.450102 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.69

Product Information

• Purity: 95%