(2H4)pyridin-3-ylmethanamine

• ChemBase ID: 160320
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: c1ccncc1CN
• Canonical SMILES: NCc1cccnc1
• InChI: InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2
• InChIKey: HDOUGSFASVGDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)pyridin-3-ylmethanamine
• IUPAC Traditional name: (^2H₄)pyridin-3-ylmethanamine
• Synonyms: 3-Pyridinemethanamine-d4; 1-(Pyridin-3-yl)methanamine-d4; NSC 59706-d4; Picolamine-d4; β-Pyridylmethylamine-d4; 3-(Aminomethyl)pyridine-2,4,5,6-d4

Database IDs

• CAS Number: 1020719-00-9
• PubChem SID: 162254455
• PubChem CID: 45038144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.061465
• LogD (pH = 7.4): -1.8631268
• Log P: -0.11865818
• Molar Refractivity: 32.3745 cm^3
• Polarizability: 12.829666 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

REFERENCES

• Pelletier, J., et al.: J. Med. Chem., 52, 2148 (2009)