11-amino-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 26510
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c12c(nc(n(c1=O)N)C)sc1c2CCC1
• Canonical SMILES: Cc1nc2sc3c(c2c(=O)n1N)CCC3
• InChI: InChI=1S/C10H11N3OS/c1-5-12-9-8(10(14)13(5)11)6-3-2-4-7(6)15-9/h2-4,11H2,1H3
• InChIKey: DXLFRWQJBROIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-amino-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one; 11-amino-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-amino-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9-trien-12-one; 11-amino-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 3-Amino-2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one; 5-Amino-6-methyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one

Database IDs

• CAS Number: 22721-36-4
• MDL Number: MFCD00573354
• PubChem SID: 160989817
• PubChem CID: 211240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5623677
• LogD (pH = 7.4): 1.563513
• Log P: 1.5635277
• Molar Refractivity: 60.959 cm^3
• Polarizability: 21.615839 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.788

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%