5-chloro-2-methyl-7H-[1,2]oxazolo[2,3-a]pyrimidin-7-one

• ChemBase ID: 250155
• Molecular Formular: C7H5ClN2O2
• Molecular Mass: 184.5798
• Monoisotopic Mass: 184.00395509
• SMILES: n12c(nc(cc1=O)Cl)cc(o2)C
• Canonical SMILES: Clc1cc(=O)n2c(n1)cc(o2)C
• InChI: InChI=1S/C7H5ClN2O2/c1-4-2-6-9-5(8)3-7(11)10(6)12-4/h2-3H,1H3
• InChIKey: XNAWHAKTUSSDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-7H-[1,2]oxazolo[2,3-a]pyrimidin-7-one
• IUPAC Traditional name: 5-chloro-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
• Synonyms: 5-chloro-2-methyl-7H-isoxazolo[2,3-a]pyrimidin-7-one

Database IDs

• MDL Number: MFCD07366359
• PubChem SID: 164306065
• PubChem CID: 7130729

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.0333375
• LogD (pH = 7.4): 1.0333375
• Log P: 1.0333375
• Molar Refractivity: 54.63 cm^3
• Polarizability: 16.288063 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -0.488

Product Information

• Purity: 95%