2-chloro-5,6,7,8-tetrahydropteridin-6-one

• ChemBase ID: 90298
• Molecular Formular: C6H5ClN4O
• Molecular Mass: 184.5831
• Monoisotopic Mass: 184.01518848
• SMILES: N1C(=O)CNc2c1cnc(n2)Cl
• Canonical SMILES: O=C1CNc2c(N1)cnc(n2)Cl
• InChI: InChI=1S/C6H5ClN4O/c7-6-9-1-3-5(11-6)8-2-4(12)10-3/h1H,2H2,(H,10,12)(H,8,9,11)
• InChIKey: OINQHTVVSZHUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6,7,8-tetrahydropteridin-6-one
• IUPAC Traditional name: 2-chloro-7,8-dihydro-5H-pteridin-6-one
• Synonyms: 2-Chloro-7,8-dihydropteridin-6-(5H)-one 95+%

Database IDs

• CAS Number: 944580-73-8
• MDL Number: MFCD08062762
• PubChem SID: 162077119
• PubChem CID: 29919669

CALCULATED PROPERTIES

• Acid pKa: 11.281479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.035533905
• LogD (pH = 7.4): -0.035494547
• Log P: -0.035439152
• Molar Refractivity: 47.0321 cm^3
• Polarizability: 15.986191 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Argon