2-amino-4,6-dimethylpyridine-3-carboxylic acid

• ChemBase ID: 42534
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(c(c(cc(n1)C)C)C(=O)O)N
• Canonical SMILES: Cc1cc(C)c(c(n1)N)C(=O)O
• InChI: InChI=1S/C8H10N2O2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H2,9,10)(H,11,12)
• InChIKey: XITZJLJVSFQXLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-dimethylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-amino-4,6-dimethylpyridine-3-carboxylic acid
• Synonyms: 2-Amino-4,6-dimethylnicotinic acid

Database IDs

• CAS Number: 106837-89-2
• MDL Number: MFCD00138571
• PubChem SID: 162047297
• PubChem CID: 738127

CALCULATED PROPERTIES

• Acid pKa: 2.890797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.70778435
• LogD (pH = 7.4): -0.7526977
• Log P: -0.7095652
• Molar Refractivity: 45.8039 cm^3
• Polarizability: 16.4659 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 °C; 223°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%