N-[4-(chloromethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine

• ChemBase ID: 116073
• Molecular Formular: C8H7ClN4S
• Molecular Mass: 226.68598
• Monoisotopic Mass: 226.00799492
• SMILES: c1(nc(cs1)CCl)Nc1ncccn1
• Canonical SMILES: ClCc1csc(n1)Nc1ncccn1
• InChI: InChI=1S/C8H7ClN4S/c9-4-6-5-14-8(12-6)13-7-10-2-1-3-11-7/h1-3,5H,4H2,(H,10,11,12,13)
• InChIKey: MQZOXUUWJCVHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
• IUPAC Traditional name: N-[4-(chloromethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
• Synonyms: N-[4-(chloromethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine hydrochloride

Database IDs

• PubChem SID: 162107055
• PubChem CID: 13410085

CALCULATED PROPERTIES

• Acid pKa: 6.3904214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.128576
• LogD (pH = 7.4): 1.2269402
• Log P: 2.180204
• Molar Refractivity: 55.1809 cm^3
• Polarizability: 20.806507 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.899

Product Information

• Purity: 95%
• Salt Data: HCl