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

• ChemBase ID: 53727
• Molecular Formular: C9H7ClN4
• Molecular Mass: 206.63168
• Monoisotopic Mass: 206.03592392
• SMILES: c1(c2nc(ncc2)N)c(nccc1)Cl
• Canonical SMILES: Nc1nccc(n1)c1cccnc1Cl
• InChI: InChI=1S/C9H7ClN4/c10-8-6(2-1-4-12-8)7-3-5-13-9(11)14-7/h1-5H,(H2,11,13,14)
• InChIKey: DKCVVHMYFZBDAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloropyridin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(2-chloropyridin-3-yl)pyrimidin-2-amine
• Synonyms: 4-(2-Chloro-3-pyridyl)pyrimidin-2-amine; 2-Amino-4-(2-chloro-3-pyridyl)pyrimidine; 4-(2-Chloropyridin-3-yl)pyrimidin-2-amine; 2-氨基-4-(2-氯-3-吡啶基)嘧啶

Database IDs

• CAS Number: 870221-49-1
• MDL Number: MFCD18157687
• PubChem SID: 162058490
• PubChem CID: 53396335

CALCULATED PROPERTIES

• Acid pKa: 16.444742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5356954
• LogD (pH = 7.4): 1.5391761
• Log P: 1.5392207
• Molar Refractivity: 55.8421 cm^3
• Polarizability: 21.671705 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 °C; 198-200°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >95%; 97%