1-(4-methyl-1,3-thiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 55609
• Molecular Formular: C6H12Cl2N2S
• Molecular Mass: 215.14388
• Monoisotopic Mass: 214.00982475
• SMILES: n1c(scc1C)C(N)C.Cl.Cl
• Canonical SMILES: Cc1csc(n1)C(N)C.Cl.Cl
• InChI: InChI=1S/C6H10N2S.2ClH/c1-4-3-9-6(8-4)5(2)7;;/h3,5H,7H2,1-2H3;2*1H
• InChIKey: JLLTZQWHYUXKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,3-thiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(4-methyl-1,3-thiazol-2-yl)ethanamine dihydrochloride
• Synonyms: [1-(4-Methyl-1,3-thiazol-2-yl)ethyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD07781059
• PubChem SID: 162060372
• PubChem CID: 56773647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.027238
• LogD (pH = 7.4): -0.35990873
• Log P: 0.5311079
• Molar Refractivity: 38.1522 cm^3
• Polarizability: 15.071604 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false