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

• ChemBase ID: 252107
• Molecular Formular: C12H14ClN3S
• Molecular Mass: 267.77766
• Monoisotopic Mass: 267.05969614
• SMILES: c12c(sc3c2CCCC3)nc(nc1N)CCCl
• Canonical SMILES: ClCCc1nc(N)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C12H14ClN3S/c13-6-5-9-15-11(14)10-7-3-1-2-4-8(7)17-12(10)16-9/h1-6H2,(H2,14,15,16)
• InChIKey: LMEYJQHHUWTOFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08262841
• PubChem SID: 164308017
• PubChem CID: 9504119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.880159
• LogD (pH = 7.4): 3.9242094
• Log P: 3.9248013
• Molar Refractivity: 72.5262 cm^3
• Polarizability: 27.108883 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.206

Product Information

• Purity: 95%