2-(4-methyl-1,3-thiazol-5-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 55613
• Molecular Formular: C6H12Cl2N2S
• Molecular Mass: 215.14388
• Monoisotopic Mass: 214.00982475
• SMILES: n1c(c(sc1)CCN)C.Cl.Cl
• Canonical SMILES: NCCc1scnc1C.Cl.Cl
• InChI: InChI=1S/C6H10N2S.2ClH/c1-5-6(2-3-7)9-4-8-5;;/h4H,2-3,7H2,1H3;2*1H
• InChIKey: LZJDEPWZKBPSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,3-thiazol-5-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(4-methyl-1,3-thiazol-5-yl)ethanamine dihydrochloride
• Synonyms: [2-(4-Methyl-1,3-thiazol-5-yl)ethyl]amine dihydrochloride

Database IDs

• CAS Number: 58981-35-4
• MDL Number: MFCD18071277
• PubChem SID: 162060376
• PubChem CID: 49853482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6826446
• LogD (pH = 7.4): -1.7752414
• Log P: 0.31027782
• Molar Refractivity: 38.9808 cm^3
• Polarizability: 14.99254 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false