2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid

• ChemBase ID: 12349
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C1(C(CCCC1)c1nc(cc(n1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)nc(n1)C1CCCCC1C(=O)O
• InChI: InChI=1S/C13H18N2O4/c1-18-10-7-11(19-2)15-12(14-10)8-5-3-4-6-9(8)13(16)17/h7-9H,3-6H2,1-2H3,(H,16,17)
• InChIKey: ITLOSRQFUNFUGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid
• Synonyms: 2-(4,6-Dimethoxypyrimidin-2-yl)cyclohexane-carboxylic acid; 2-(4,6-Dimethoxypyrimidin-2-yl)cyclohexanecarboxylic acid

Database IDs

• CAS Number: 633320-99-7
• MDL Number: MFCD01568097
• PubChem SID: 160975656
• PubChem CID: 2761137

CALCULATED PROPERTIES

• Acid pKa: 3.5764508
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.71439785
• LogD (pH = 7.4): -0.7428504
• Log P: 2.5049148
• Molar Refractivity: 68.3422 cm^3
• Polarizability: 26.330105 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-160°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

DETAILS

Apollo Scientific Ltd - OR4047

Racemic mixture of cis isomers