4-(chloromethyl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 75944
• Molecular Formular: C12H14ClN3S
• Molecular Mass: 267.77766
• Monoisotopic Mass: 267.05969614
• SMILES: s1c2c(ncnc2N2CCC(CC2)CCl)cc1
• Canonical SMILES: ClCC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C12H14ClN3S/c13-7-9-1-4-16(5-2-9)12-11-10(3-6-17-11)14-8-15-12/h3,6,8-9H,1-2,4-5,7H2
• InChIKey: FWDQRROENFHLAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 4-(chloromethyl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine
• Synonyms: 4-[4-(chloromethyl)piperidino]thieno[3,2-d]pyrimidine; 4-[4-(Chloromethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine 97%

Database IDs

• CAS Number: 912569-69-8
• MDL Number: MFCD09702414
• PubChem SID: 162040862
• PubChem CID: 24229710

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.139899
• LogD (pH = 7.4): 3.1472692
• Log P: 3.1473641
• Molar Refractivity: 72.0258 cm^3
• Polarizability: 27.991463 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-100.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%