7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

• ChemBase ID: 249796
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: c12c(c3c(s1)CCC3)c(ncn2)N
• Canonical SMILES: Nc1ncnc2c1c1CCCc1s2
• InChI: InChI=1S/C9H9N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2,(H2,10,11,12)
• InChIKey: VHROFEHOOFIVDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-amine
• IUPAC Traditional name: 7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-12-amine
• Synonyms: 6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD00203886
• PubChem SID: 164305706
• PubChem CID: 405801

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.188012
• LogD (pH = 7.4): 2.1987402
• Log P: 2.1988788
• Molar Refractivity: 53.8482 cm^3
• Polarizability: 19.826756 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.906

Product Information

• Purity: 95%