2-(5-methyl-1,3-thiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 55630
• Molecular Formular: C6H12Cl2N2S
• Molecular Mass: 215.14388
• Monoisotopic Mass: 214.00982475
• SMILES: n1c(sc(c1)C)CCN.Cl.Cl
• Canonical SMILES: NCCc1ncc(s1)C.Cl.Cl
• InChI: InChI=1S/C6H10N2S.2ClH/c1-5-4-8-6(9-5)2-3-7;;/h4H,2-3,7H2,1H3;2*1H
• InChIKey: ANARXTPFOWOQAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1,3-thiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(5-methyl-1,3-thiazol-2-yl)ethanamine dihydrochloride
• Synonyms: [2-(5-Methyl-1,3-thiazol-2-yl)ethyl]amine dihydrochloride; 2-(5-methyl-1,3-thiazol-2-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18071422
• PubChem SID: 162060393
• PubChem CID: 54592953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2721531
• LogD (pH = 7.4): -1.2872577
• Log P: 0.71384704
• Molar Refractivity: 38.8225 cm^3
• Polarizability: 14.995177 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.276

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%