[4-methyl-2-(pyridin-3-yl)-1,3-thiazol-5-yl]methanamine

• ChemBase ID: 101534
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c1(nc(c(s1)CN)C)c1cnccc1
• Canonical SMILES: NCc1sc(nc1C)c1cccnc1
• InChI: InChI=1S/C10H11N3S/c1-7-9(5-11)14-10(13-7)8-3-2-4-12-6-8/h2-4,6H,5,11H2,1H3
• InChIKey: DWRDCMSQIACDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-2-(pyridin-3-yl)-1,3-thiazol-5-yl]methanamine
• IUPAC Traditional name: [4-methyl-2-(pyridin-3-yl)-1,3-thiazol-5-yl]methanamine
• Synonyms: (4-methyl-2-pyrid-3-yl-1,3-thiazol-5-yl)methylamine

Database IDs

• CAS Number: 1082141-24-9
• MDL Number: MFCD11559721
• PubChem SID: 162087973
• PubChem CID: 28813815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9262342
• LogD (pH = 7.4): -0.35235417
• Log P: 0.82871443
• Molar Refractivity: 67.0601 cm^3
• Polarizability: 22.608068 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%