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

• ChemBase ID: 308610
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: c1(nc(cs1)CCN)c1ncccn1
• Canonical SMILES: NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C9H10N4S/c10-3-2-7-6-14-9(13-7)8-11-4-1-5-12-8/h1,4-6H,2-3,10H2
• InChIKey: IERYSWQCSLJGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethanamine
• Synonyms: 2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethanamine

Database IDs

• CAS Number: 1209170-85-3
• MDL Number: MFCD12198451

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2869291
• LogD (pH = 7.4): -1.2021655
• Log P: 0.8586414
• Molar Refractivity: 75.9578 cm^3
• Polarizability: 21.083712 Å^3
• Polar Surface Area: 64.69 Å^2