(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine

• ChemBase ID: 75954
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: s1c(c(nc1c1ccccc1)C)CN
• Canonical SMILES: NCc1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H12N2S/c1-8-10(7-12)14-11(13-8)9-5-3-2-4-6-9/h2-6H,7,12H2,1H3
• InChIKey: SBCPMNJUNGLHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine
• IUPAC Traditional name: (4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine
• Synonyms: (4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine; (4-Methyl-2-phenyl-1,3-thiazol-5-yl)methylamine; 5-(Aminomethyl)-4-methyl-2-phenyl-1,3-thiazole 97%

Database IDs

• CAS Number: 165735-95-5
• MDL Number: MFCD05865105
• PubChem SID: 162040872
• PubChem CID: 2795495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.71684474
• LogD (pH = 7.4): 0.8289204
• Log P: 2.046387
• Molar Refractivity: 69.217 cm^3
• Polarizability: 23.51455 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.985

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%