methyl({[3-(1,3-thiazol-2-yl)phenyl]methyl})amine

• ChemBase ID: 101210
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(nccs1)c1cc(CNC)ccc1
• Canonical SMILES: CNCc1cccc(c1)c1nccs1
• InChI: InChI=1S/C11H12N2S/c1-12-8-9-3-2-4-10(7-9)11-13-5-6-14-11/h2-7,12H,8H2,1H3
• InChIKey: MNTPWZTYKCKBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(1,3-thiazol-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(1,3-thiazol-2-yl)phenyl]methyl})amine
• Synonyms: N-methyl-3-(1,3-thiazol-2-yl)benzylamine

Database IDs

• CAS Number: 892501-89-2
• MDL Number: MFCD09025830
• PubChem SID: 162087503
• PubChem CID: 18525729

CALCULATED PROPERTIES

• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9791261
• LogD (pH = 7.4): -0.01537518
• Log P: 2.2151577
• Molar Refractivity: 69.616 cm^3
• Polarizability: 23.597094 Å^3

PROPERTIES

Product Information

• Purity: 95%