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

• ChemBase ID: 74713
• Molecular Formular: C10H12N4S
• Molecular Mass: 220.29408
• Monoisotopic Mass: 220.0782674
• SMILES: s1c2c(c(ncn2)N2CCNCC2)cc1
• Canonical SMILES: N1CCN(CC1)c1ncnc2c1ccs2
• InChI: InChI=1S/C10H12N4S/c1-6-15-10-8(1)9(12-7-13-10)14-4-2-11-3-5-14/h1,6-7,11H,2-5H2
• InChIKey: HFGUINASBGDWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00728969
• PubChem SID: 162039631
• PubChem CID: 16768198

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4922528
• LogD (pH = 7.4): 0.101686545
• Log P: 1.4597954
• Molar Refractivity: 61.5125 cm^3
• Polarizability: 23.356983 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.578

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%