1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 255411
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: n1c(N2CCC(C(=O)O)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C11H15N3O3/c1-17-9-2-5-12-11(13-9)14-6-3-8(4-7-14)10(15)16/h2,5,8H,3-4,6-7H2,1H3,(H,15,16)
• InChIKey: COAOFDCPJULLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08444822
• PubChem SID: 164311321
• PubChem CID: 16228258

CALCULATED PROPERTIES

• Acid pKa: 3.4352186
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6243091
• LogD (pH = 7.4): -2.0063293
• Log P: 0.14920838
• Molar Refractivity: 62.2555 cm^3
• Polarizability: 23.114304 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%