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

• ChemBase ID: 252152
• Molecular Formular: C13H16ClN3S
• Molecular Mass: 281.80424
• Monoisotopic Mass: 281.07534621
• SMILES: c12c(sc3c1CCC(C3)C)nc(nc2N)CCCl
• Canonical SMILES: ClCCc1nc(N)c2c(n1)sc1c2CCC(C1)C
• InChI: InChI=1S/C13H16ClN3S/c1-7-2-3-8-9(6-7)18-13-11(8)12(15)16-10(17-13)4-5-14/h7H,2-6H2,1H3,(H2,15,16,17)
• InChIKey: WUMXMSDEEPQMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08239608
• PubChem SID: 164308062
• PubChem CID: 16227103

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.188618
• LogD (pH = 7.4): 4.2321477
• Log P: 4.2327323
• Molar Refractivity: 77.0748 cm^3
• Polarizability: 28.943577 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.31

Product Information

• Purity: 95%