1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]oxazine

• ChemBase ID: 237536
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: c12c(c(nn1C)C)NCCO2
• Canonical SMILES: Cc1nn(c2c1NCCO2)C
• InChI: InChI=1S/C7H11N3O/c1-5-6-7(10(2)9-5)11-4-3-8-6/h8H,3-4H2,1-2H3
• InChIKey: RMRVJLDOZUHEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]oxazine
• IUPAC Traditional name: 1,3-dimethyl-4H,5H,6H-pyrazolo[3,4-b][1,4]oxazine
• Synonyms: 1,3-dimethyl-1H,4H,5H,6H-pyrazolo[3,4-b][1,4]oxazine

Database IDs

• MDL Number: MFCD22369974
• PubChem SID: 164293446
• PubChem CID: 71755951

CALCULATED PROPERTIES

• Acid pKa: 19.170399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2351134
• LogD (pH = 7.4): -0.23465686
• Log P: -0.23465103
• Molar Refractivity: 53.4942 cm^3
• Polarizability: 15.459783 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.397

Product Information

• Purity: 95%