1-{thieno[3,2-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 77585
• Molecular Formular: C10H12N4S
• Molecular Mass: 220.29408
• Monoisotopic Mass: 220.0782674
• SMILES: n1cnc(c2c1ccs2)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C10H12N4S/c1-6-15-9-8(1)12-7-13-10(9)14-4-2-11-3-5-14/h1,6-7,11H,2-5H2
• InChIKey: GVNSLBIXJYZCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{thieno[3,2-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-{thieno[3,2-d]pyrimidin-4-yl}piperazine
• Synonyms: 4-(Piperazin-1-yl)thieno[3,2-d]pyrimidine; 1-{thieno[3,2-d]pyrimidin-4-yl}piperazine

Database IDs

• MDL Number: MFCD03407481
• PubChem SID: 162042457
• PubChem CID: 2760428

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4549217
• LogD (pH = 7.4): 0.14790252
• Log P: 1.4781836
• Molar Refractivity: 61.1879 cm^3
• Polarizability: 24.012255 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.291

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%