3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 245479
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: c12c(onc2C)ncnc1N
• Canonical SMILES: Cc1noc2c1c(N)ncn2
• InChI: InChI=1S/C6H6N4O/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3,(H2,7,8,9)
• InChIKey: LUXCYIYHBZIANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine; 3-methylisoxazolo[5,4-d]pyrimidin-4-amine

Database IDs

• CAS Number: 89799-07-5
• MDL Number: MFCD13813767
• PubChem SID: 164301389
• PubChem CID: 252884

CALCULATED PROPERTIES

• Acid pKa: 18.53581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30890656
• LogD (pH = 7.4): -0.30255902
• Log P: -0.30247745
• Molar Refractivity: 40.05 cm^3
• Polarizability: 14.336969 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.038

Product Information

• Purity: 95%