4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase ID: 122946
• Molecular Formular: C9H8N4
• Molecular Mass: 172.18662
• Monoisotopic Mass: 172.07489628
• SMILES: n1c(nccc1c1cnccc1)N
• Canonical SMILES: Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C9H8N4/c10-9-12-5-3-8(13-9)7-2-1-4-11-6-7/h1-6H,(H2,10,12,13)
• InChIKey: LQHQKYWYKPLKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-3-yl)pyrimidin-2-amine
• Synonyms: 2-Amino-4-(3-pyridinyl)pyrimidine; 4-(3-Pyridyl)-2-pyrimidinamine; 4-(Pyridin-3-yl)pyrimidin-2-amine; 4-(3-Pyridinyl)-2-pyrimidinamine; 4-(pyridin-3-yl)pyrimidin-2-amine; 4-(3-PYRIDINYL)-2-PYRIMIDINE AMINE

Database IDs

• CAS Number: 66521-66-2
• MDL Number: MFCD01317832
• PubChem SID: 162217299
• PubChem CID: 12450582

CALCULATED PROPERTIES

• Acid pKa: 16.492266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.685393
• LogD (pH = 7.4): 0.7146158
• Log P: 0.7149988
• Molar Refractivity: 49.976 cm^3
• Polarizability: 19.746363 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 188 - 190°C; 188-190°C
• Hydrophobicity(logP): 0.41

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%; 98%

DETAILS

Toronto Research Chemicals - P991700

Intermediate in the preparation of Nilotinib.

REFERENCES

• Bennett, G., et al.: J. Med. Chem., 21, 623 (1978)