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

• ChemBase ID: 252026
• Molecular Formular: C11H12ClN3S
• Molecular Mass: 253.75108
• Monoisotopic Mass: 253.04404608
• SMILES: c12c(sc3c2CCCC3)nc(nc1N)CCl
• Canonical SMILES: ClCc1nc(N)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C11H12ClN3S/c12-5-8-14-10(13)9-6-3-1-2-4-7(6)16-11(9)15-8/h1-5H2,(H2,13,14,15)
• InChIKey: IHDMZQUFZFWOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89567-04-4
• MDL Number: MFCD00512744
• PubChem SID: 164307936
• PubChem CID: 2063477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7327561
• LogD (pH = 7.4): 3.7340052
• Log P: 3.7340212
• Molar Refractivity: 67.8268 cm^3
• Polarizability: 25.352379 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): 3.027

Product Information

• Purity: 95%