4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 26511
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: c12c(nc(n(c1=O)N)C)sc1c2CCCC1
• Canonical SMILES: Nn1c(C)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C11H13N3OS/c1-6-13-10-9(11(15)14(6)12)7-4-2-3-5-8(7)16-10/h2-5,12H2,1H3
• InChIKey: CZRSWELKXRQSMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one; 4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one; 4-amino-5-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-Amino-2-methyl-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one; 3-Amino-2-methyl-5,6,7,8-tetrahydro-[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 43088-52-4
• MDL Number: MFCD00458476
• PubChem SID: 160989818
• PubChem CID: 206185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0069501
• LogD (pH = 7.4): 2.008082
• Log P: 2.0080965
• Molar Refractivity: 65.56 cm^3
• Polarizability: 23.445036 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.347

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%