5-(chloromethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

• ChemBase ID: 252082
• Molecular Formular: C12H14ClN3S
• Molecular Mass: 267.77766
• Monoisotopic Mass: 267.05969614
• SMILES: c12c(sc3c2CCCCC3)nc(nc1N)CCl
• Canonical SMILES: ClCc1nc(N)c2c(n1)sc1c2CCCCC1
• InChI: InChI=1S/C12H14ClN3S/c13-6-9-15-11(14)10-7-4-2-1-3-5-8(7)17-12(10)16-9/h1-6H2,(H2,14,15,16)
• InChIKey: GVIHGUXIETVAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6-tetraen-3-amine
• IUPAC Traditional name: 5-(chloromethyl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6-tetraen-3-amine
• Synonyms: 2-(chloromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD07850259
• PubChem SID: 164307992
• PubChem CID: 9115294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.152996
• LogD (pH = 7.4): 4.1542444
• Log P: 4.15426
• Molar Refractivity: 72.4278 cm^3
• Polarizability: 27.185957 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.586

Product Information

• Purity: 95%