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

• ChemBase ID: 72146
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c12c(c3c(s1)CCCC3)c(ncn2)N
• Canonical SMILES: Nc1ncnc2c1c1CCCCc1s2
• InChI: InChI=1S/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)
• InChIKey: QXPQVUQBEBHHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4994-88-1
• MDL Number: MFCD00203885
• PubChem SID: 162037299
• PubChem CID: 258149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6325567
• LogD (pH = 7.4): 2.6433086
• Log P: 2.6434474
• Molar Refractivity: 58.4492 cm^3
• Polarizability: 21.664593 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Partition Coefficient: 1.309
• Hydrophobicity(logP): 2.465

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 95+%