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

• ChemBase ID: 229723
• Molecular Formular: C10H12Cl2N2S
• Molecular Mass: 263.18668
• Monoisotopic Mass: 262.00982475
• SMILES: n1c(scc1CN)c1ccccc1.Cl.Cl
• Canonical SMILES: NCc1csc(n1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C10H10N2S.2ClH/c11-6-9-7-13-10(12-9)8-4-2-1-3-5-8;;/h1-5,7H,6,11H2;2*1H
• InChIKey: IIJKGDUNHSXLGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenyl-1,3-thiazol-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: (2-phenyl-1,3-thiazol-4-yl)methanamine dihydrochloride
• Synonyms: (2-phenyl-1,3-thiazol-4-yl)methylamine dihydrochloride

Database IDs

• MDL Number: MFCD08062597
• PubChem SID: 164285633
• PubChem CID: 13196628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7092002
• LogD (pH = 7.4): 0.95335394
• Log P: 1.8640492
• Molar Refractivity: 64.3192 cm^3
• Polarizability: 21.754086 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 1.536

Product Information

• Purity: 95%
• Salt Data: 2HCl