2-(methylamino)pyrimidine-5-carboxylic acid

• ChemBase ID: 18739
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(C(=O)O)cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)O
• InChI: InChI=1S/C6H7N3O2/c1-7-6-8-2-4(3-9-6)5(10)11/h2-3H,1H3,(H,10,11)(H,7,8,9)
• InChIKey: DWWXWTKPKXGUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(methylamino)pyrimidine-5-carboxylic acid
• Synonyms: 2-(Methylamino)pyrimidine-5-carboxylic acid; 2-Methylamino-pyrimidine-5-carboxylic acid; 2-(methylamino)pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 5388-21-6
• MDL Number: MFCD08146593
• PubChem SID: 160982046
• PubChem CID: 6504222

CALCULATED PROPERTIES

• Acid pKa: 3.9177175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7394418
• LogD (pH = 7.4): -3.3506103
• Log P: -0.14111748
• Molar Refractivity: 40.1183 cm^3
• Polarizability: 13.9548 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H7N3O2

DETAILS

Sigma Aldrich - CBR00047

Other Notes
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