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

• ChemBase ID: 257126
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c(csc1CN)c1ccccc1
• Canonical SMILES: NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C10H10N2S/c11-6-10-12-9(7-13-10)8-4-2-1-3-5-8/h1-5,7H,6,11H2
• InChIKey: AFSCUDNEJWEMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenyl-1,3-thiazol-2-yl)methanamine
• IUPAC Traditional name: (4-phenyl-1,3-thiazol-2-yl)methanamine
• Synonyms: (4-phenyl-1,3-thiazol-2-yl)methylamine; (4-PHENYL-1,3-THIAZOL-2-YL)METHANAMINE

Database IDs

• CAS Number: 90916-45-3
• MDL Number: MFCD05221867
• PubChem SID: 164313036
• PubChem CID: 4016236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4641036
• LogD (pH = 7.4): 1.2295977
• Log P: 1.8640492
• Molar Refractivity: 53.831 cm^3
• Polarizability: 22.450216 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.536

Product Information

• Purity: 95%; 98%