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

• ChemBase ID: 117217
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(nc(cs1)C)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)c1scc(n1)C
• InChI: InChI=1S/C11H12N2S/c1-8-7-14-11(13-8)10-4-2-3-9(5-10)6-12/h2-5,7H,6,12H2,1H3
• InChIKey: NDPPDLXQPDFMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanamine
• Synonyms: [3-(4-methyl-1,3-thiazol-2-yl)benzyl]amine hydrocloride

Database IDs

• MDL Number: MFCD11506515
• PubChem SID: 162102746
• PubChem CID: 20983731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.056159
• LogD (pH = 7.4): 0.0056826524
• Log P: 1.9139475
• Molar Refractivity: 69.4329 cm^3
• Polarizability: 23.51021 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.723

Product Information

• Purity: 95+%
• Salt Data: HCl