(2E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoic acid

• ChemBase ID: 144099
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: CN(C)c1ncc(cn1)/C=C/C(=O)O
• Canonical SMILES: CN(c1ncc(cn1)/C=C/C(=O)O)C
• InChI: InChI=1S/C9H11N3O2/c1-12(2)9-10-5-7(6-11-9)3-4-8(13)14/h3-6H,1-2H3,(H,13,14)
• InChIKey: VZFHNNOWTJQTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoic acid; 3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoic acid; 3-[2-(dimethylamino)pyrimidin-5-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[2-(dimethylamino)pyrimidin-5-yl]acrylic acid; (2E)-3-[2-(Dimethylamino)pyrimidin-5-yl]acrylic acid

Database IDs

• CAS Number: 203505-82-2
• MDL Number: MFCD08059847
• PubChem SID: 162238316
• PubChem CID: 17604151

CALCULATED PROPERTIES

• Log P: 0.5950298
• Molar Refractivity: 54.0988 cm^3
• Polarizability: 19.265484 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.0418496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7866128
• LogD (pH = 7.4): -2.2991495

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H11N3O2

DETAILS

Sigma Aldrich - CBR00579

Other Notes
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Legal Information
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