3-{6-methyl-2-[1-(propan-2-yl)piperidin-3-yl]pyrimidin-4-yl}propanoic acid dihydrochloride

• ChemBase ID: 62668
• Molecular Formular: C16H27Cl2N3O2
• Molecular Mass: 364.31048
• Monoisotopic Mass: 363.14803248
• SMILES: c1(nc(cc(n1)C)CCC(=O)O)C1CN(C(C)C)CCC1.Cl.Cl
• Canonical SMILES: OC(=O)CCc1cc(C)nc(n1)C1CCCN(C1)C(C)C.Cl.Cl
• InChI: InChI=1S/C16H25N3O2.2ClH/c1-11(2)19-8-4-5-13(10-19)16-17-12(3)9-14(18-16)6-7-15(20)21;;/h9,11,13H,4-8,10H2,1-3H3,(H,20,21);2*1H
• InChIKey: GHWNOKRDPVMWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-methyl-2-[1-(propan-2-yl)piperidin-3-yl]pyrimidin-4-yl}propanoic acid dihydrochloride
• IUPAC Traditional name: 3-[2-(1-isopropylpiperidin-3-yl)-6-methylpyrimidin-4-yl]propanoic acid dihydrochloride
• Synonyms: 3-[2-(1-Isopropyl-piperidin-3-yl)-6-methyl-pyrimidin-4-yl]-propionic acid dihydrochloride

Database IDs

• MDL Number: MFCD21606037
• PubChem SID: 162028407
• PubChem CID: 71298779

CALCULATED PROPERTIES

• Acid pKa: 3.6089442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8488891
• LogD (pH = 7.4): -0.86581576
• Log P: -0.8464506
• Molar Refractivity: 82.1627 cm^3
• Polarizability: 31.79247 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false