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

• ChemBase ID: 75996
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: s1c2c(ncnc2N2CCC(CC2)CN)cc1
• Canonical SMILES: NCC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C12H16N4S/c13-7-9-1-4-16(5-2-9)12-11-10(3-6-17-11)14-8-15-12/h3,6,8-9H,1-2,4-5,7,13H2
• InChIKey: ZKNFKYHZGAWSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methanamine
• IUPAC Traditional name: (1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methanamine
• Synonyms: (1-thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)methylamine; (1-Thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)methylamine; 4-[4-(Aminomethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine 97%

Database IDs

• CAS Number: 937795-94-3
• MDL Number: MFCD09787494
• PubChem SID: 162040914
• PubChem CID: 24229708

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3458062
• LogD (pH = 7.4): -0.92580825
• Log P: 1.6858906
• Molar Refractivity: 70.6323 cm^3
• Polarizability: 27.697182 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63.5-72°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%