4-(2H3)methyl(2H3)pyridin-2-amine

• ChemBase ID: 160319
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: c1cnc(cc1C)N
• Canonical SMILES: Cc1ccnc(c1)N
• InChI: InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)
• InChIKey: ORLGLBZRQYOWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methyl(^2H₃)pyridin-2-amine
• IUPAC Traditional name: 4-(^2H₃)methyl(^2H₃)pyridin-2-amine
• Synonyms: 4-Methyl-2-pyridinamine-d6; 2-Amino-4-picoline-d6; Aminopicoline-d6; Ascensil-d6; NSC 1490-d6; NSC 176165-d6; NSC 6972-d6; 2-Amino-4-methylpyridine-d6

Database IDs

• CAS Number: 916979-09-4
• PubChem SID: 162254454
• PubChem CID: 46783593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.36774576
• LogD (pH = 7.4): 0.63217837
• Log P: 1.0345263
• Molar Refractivity: 33.9562 cm^3
• Polarizability: 12.42993 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol,
• Apperance: Off-White Solid
• Melting Point: 86-87°C

Safety Information

• Storage Condition: Refrigerator

REFERENCES

• Garcin, E., et al.: Nat. Chem. Biol., 4, 700 (2008)
• Bodoor, K., et al.: J. Med. Chem., 52, 3753 (2008)