2-amino-6-(2-methylpropyl)pyrimidine-4-carboxylic acid

• ChemBase ID: 143758
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: CC(C)Cc1cc(nc(n1)N)C(=O)O
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)O)C
• InChI: InChI=1S/C9H13N3O2/c1-5(2)3-6-4-7(8(13)14)12-9(10)11-6/h4-5H,3H2,1-2H3,(H,13,14)(H2,10,11,12)
• InChIKey: WHKPTEJDEXIZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2-methylpropyl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-amino-6-(2-methylpropyl)pyrimidine-4-carboxylic acid
• Synonyms: 2-Amino-6-isobutylpyrimidine-4-carboxylic acid; 2-amino-6-isobutylpyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 938458-90-3
• MDL Number: MFCD09055231
• PubChem SID: 162237975
• PubChem CID: 28063344

CALCULATED PROPERTIES

• Acid pKa: 1.5925899
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17480262
• LogD (pH = 7.4): -1.4825927
• Log P: 1.5065225
• Molar Refractivity: 52.6209 cm^3
• Polarizability: 19.354448 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H13N3O2

DETAILS

Sigma Aldrich - CBR00545

Other Notes
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Legal Information
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