5-(chloromethyl)-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase ID: 252148
• Molecular Formular: C12H14ClN3S
• Molecular Mass: 267.77766
• Monoisotopic Mass: 267.05969614
• SMILES: c12c(sc3c1CCC(C3)C)nc(nc2N)CCl
• Canonical SMILES: ClCc1nc(N)c2c(n1)sc1c2CCC(C1)C
• InChI: InChI=1S/C12H14ClN3S/c1-6-2-3-7-8(4-6)17-12-10(7)11(14)15-9(5-13)16-12/h6H,2-5H2,1H3,(H2,14,15,16)
• InChIKey: XGUMGXVSTFXNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC Traditional name: 5-(chloromethyl)-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• Synonyms: 2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD05854930
• PubChem SID: 164308058
• PubChem CID: 4919150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.040703
• LogD (pH = 7.4): 4.0419364
• Log P: 4.041952
• Molar Refractivity: 72.3754 cm^3
• Polarizability: 27.185997 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.14

Product Information

• Purity: 95%