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

• ChemBase ID: 282051
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: c1(ncc(s1)CN)c1ccccc1
• Canonical SMILES: NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C10H10N2S/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,7H,6,11H2
• InChIKey: PKLIUDDDCZOCFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenyl-1,3-thiazol-5-yl)methanamine
• IUPAC Traditional name: (2-phenyl-1,3-thiazol-5-yl)methanamine
• Synonyms: 1-(2-phenyl-1,3-thiazol-5-yl)methanamine; (2-phenyl-1,3-thiazol-5-yl)methanamine; C-(2-PHENYL-THIAZOL-5-YL)-METHYLAMINE

Database IDs

• CAS Number: 298705-56-3
• MDL Number: MFCD02853617
• PubChem SID: 180667582
• PubChem CID: 595758

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7411211
• LogD (pH = 7.4): 0.8852373
• Log P: 1.9150167
• Molar Refractivity: 64.6255 cm^3
• Polarizability: 21.755949 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.536

Product Information

• Purity: 95%; 98%