2-(ethylamino)pyrimidine-5-carboxylic acid

• ChemBase ID: 143867
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: CCNc1ncc(cn1)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)O
• InChI: InChI=1S/C7H9N3O2/c1-2-8-7-9-3-5(4-10-7)6(11)12/h3-4H,2H2,1H3,(H,11,12)(H,8,9,10)
• InChIKey: LWGUFUMSHBQUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(ethylamino)pyrimidine-5-carboxylic acid
• Synonyms: 2-(Ethylamino)pyrimidine-5-carboxylic acid; 2-(ethylamino)pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 946706-58-7
• MDL Number: MFCD09864413
• PubChem SID: 162238084
• PubChem CID: 17606181

CALCULATED PROPERTIES

• Acid pKa: 3.9165554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3830899
• LogD (pH = 7.4): -2.994058
• Log P: 0.21569046
• Molar Refractivity: 44.8669 cm^3
• Polarizability: 15.773055 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H9N3O2

DETAILS

Sigma Aldrich - CBR00496

Other Notes
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