2-tert-butylpyrimidine-5-carboxylic acid

• ChemBase ID: 238823
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(ncc(C(=O)O)cn1)C(C)(C)C
• Canonical SMILES: OC(=O)c1cnc(nc1)C(C)(C)C
• InChI: InChI=1S/C9H12N2O2/c1-9(2,3)8-10-4-6(5-11-8)7(12)13/h4-5H,1-3H3,(H,12,13)
• InChIKey: YWTKTHQJHQUTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-tert-butylpyrimidine-5-carboxylic acid
• Synonyms: 2-tert-butylpyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 126230-73-7
• MDL Number: MFCD00835120
• PubChem SID: 164294733
• PubChem CID: 824799

CALCULATED PROPERTIES

• Acid pKa: 3.838252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23566838
• LogD (pH = 7.4): -1.373178
• Log P: 1.9023713
• Molar Refractivity: 48.3053 cm^3
• Polarizability: 18.189358 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.726

Product Information

• Purity: 95%; 98%