2-chloro-4-methoxy-5H,6H,7H-cyclopenta[d]pyrimidine

• ChemBase ID: 54625
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: n1c(c2c(nc1Cl)CCC2)OC
• Canonical SMILES: COc1nc(Cl)nc2c1CCC2
• InChI: InChI=1S/C8H9ClN2O/c1-12-7-5-3-2-4-6(5)10-8(9)11-7/h2-4H2,1H3
• InChIKey: RUKMSXKHIXSVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methoxy-5H,6H,7H-cyclopenta[d]pyrimidine
• IUPAC Traditional name: 2-chloro-4-methoxy-5H,6H,7H-cyclopenta[d]pyrimidine
• Synonyms: 2-Chloro-4-methoxy-5H,6H,7H-cyclopenta[d]pyrimidine

Database IDs

• CAS Number: 81532-47-0
• MDL Number: MFCD18651768
• PubChem SID: 162059388
• PubChem CID: 12933868

CALCULATED PROPERTIES

• Molar Refractivity: 47.455 cm^3
• Polarizability: 17.749804 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2766676
• LogD (pH = 7.4): 2.2766736
• Log P: 2.2766736

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%