12-(chloromethyl)-8-methyl-5-thia-1,8,10,11-tetraazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

• ChemBase ID: 258318
• Molecular Formular: C9H7ClN4OS
• Molecular Mass: 254.69608
• Monoisotopic Mass: 254.00290954
• SMILES: c12n(c3c(c(=O)n1C)scc3)c(nn2)CCl
• Canonical SMILES: ClCc1nnc2n1c1ccsc1c(=O)n2C
• InChI: InChI=1S/C9H7ClN4OS/c1-13-8(15)7-5(2-3-16-7)14-6(4-10)11-12-9(13)14/h2-3H,4H2,1H3
• InChIKey: ZEGCMFALRZMWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(chloromethyl)-8-methyl-5-thia-1,8,10,11-tetraazatricyclo[7.3.0.0^2,^6]dodeca-2(6),3,9,11-tetraen-7-one
• IUPAC Traditional name: 12-(chloromethyl)-8-methyl-5-thia-1,8,10,11-tetraazatricyclo[7.3.0.0^2,^6]dodeca-2(6),3,9,11-tetraen-7-one
• Synonyms: 1-(chloromethyl)-4-methylthieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

Database IDs

• MDL Number: MFCD11839770
• PubChem SID: 164314228
• PubChem CID: 39870504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3265999
• LogD (pH = 7.4): 0.3266
• Log P: 0.3266
• Molar Refractivity: 72.3711 cm^3
• Polarizability: 23.124975 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 0.018

Product Information

• Purity: 95%