N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]cyclopropanamine dihydrochloride

• ChemBase ID: 55669
• Molecular Formular: C14H18Cl2N2S
• Molecular Mass: 317.27712
• Monoisotopic Mass: 316.05677495
• SMILES: n1c(sc(c1C)CNC1CC1)c1ccccc1.Cl.Cl
• Canonical SMILES: Cc1nc(sc1CNC1CC1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H16N2S.2ClH/c1-10-13(9-15-12-7-8-12)17-14(16-10)11-5-3-2-4-6-11;;/h2-6,12,15H,7-9H2,1H3;2*1H
• InChIKey: VVGJDLQNLOEKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]cyclopropanamine dihydrochloride
• IUPAC Traditional name: N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]cyclopropanamine dihydrochloride
• Synonyms: N-[(4-Methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-cyclopropanamine dihydrochloride

Database IDs

• MDL Number: MFCD18071355
• PubChem SID: 162060432
• PubChem CID: 56773691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.039784025
• LogD (pH = 7.4): 1.5025167
• Log P: 2.944532
• Molar Refractivity: 81.2028 cm^3
• Polarizability: 28.31437 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false