2-amino-6-(propan-2-yl)pyrimidine-4-carboxylic acid

• ChemBase ID: 143759
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: CC(C)c1cc(nc(n1)N)C(=O)O
• Canonical SMILES: Nc1nc(cc(n1)C(=O)O)C(C)C
• InChI: InChI=1S/C8H11N3O2/c1-4(2)5-3-6(7(12)13)11-8(9)10-5/h3-4H,1-2H3,(H,12,13)(H2,9,10,11)
• InChIKey: WSYVZUXMZXAAMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(propan-2-yl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-amino-6-isopropylpyrimidine-4-carboxylic acid
• Synonyms: 2-amino-6-isopropylpyrimidine-4-carboxylic acid; 2-Amino-6-isopropylpyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 938458-89-0
• MDL Number: MFCD09055230
• PubChem SID: 162237976
• PubChem CID: 28063342

CALCULATED PROPERTIES

• Acid pKa: 1.5654334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.01014325
• LogD (pH = 7.4): -1.6725997
• Log P: 1.317921
• Molar Refractivity: 48.0458 cm^3
• Polarizability: 17.528 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H11N3O2

DETAILS

Sigma Aldrich - CBR00488

Other Notes
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