4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase ID: 26513
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c12c(nc(n(c1=O)N)C)sc1c2CCCCC1
• Canonical SMILES: Nn1c(C)nc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C12H15N3OS/c1-7-14-11-10(12(16)15(7)13)8-5-3-2-4-6-9(8)17-11/h2-6,13H2,1H3
• InChIKey: UXBLDQMSOWQULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-3-one; 4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),5-trien-3-one; 4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• Synonyms: 3-Amino-2-methyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one; 3-Amino-2-methyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

Database IDs

• CAS Number: 120354-22-5
• MDL Number: MFCD01734439
• PubChem SID: 160989820
• PubChem CID: 2168926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4515665
• LogD (pH = 7.4): 2.4526513
• Log P: 2.452665
• Molar Refractivity: 70.161 cm^3
• Polarizability: 25.2764 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.906

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%