6-chloro-2-fluoropurine

• ChemBase ID: 3191
• Molecular Formular: C5H2ClFN4
• Molecular Mass: 172.5475832
• Monoisotopic Mass: 171.99520198
• SMILES: Fc1nc(Cl)c2[nH]cnc2n1
• Canonical SMILES: Fc1nc(Cl)c2c(n1)nc[nH]2
• InChI: InChI=1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
• InChIKey: UNRIYCIDCQDGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-fluoropurine; 6-chloro-2-fluoro-9H-purine
• IUPAC Traditional name: @6-chloro-2-fluoropurine; 6-chloro-2-fluoro-9H-purine; 6-chloro-2-fluoropurine
• Synonyms: 6-Chloro-2-fluoro-9H-purine; 6-Chloro-2-Fluoropurine; 6-Chloro-2-fluoropurine; 6-氯-2-氟嘌呤

Database IDs

• CAS Number: 1651-29-2
• MDL Number: MFCD02183557
• PubChem SID: 46506628; 160966635
• PubChem CID: 5287914

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3287157
• LogD (pH = 7.4): 1.3287157
• Log P: 1.3287157
• Molar Refractivity: 39.0523 cm^3
• Polarizability: 13.743533 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.068661

ALOGPS 2.1

• Log P: 1.38
• LOG S: -1.32
• Solubility (Water): 8.18e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 151-153°C; 157-162 °C; 162-163°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H2ClFN4

DETAILS

DrugBank - DB03520

Drug information: experimental

Sigma Aldrich - 680060

Packaging
250 mg in glass bottle