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

• ChemBase ID: 143825
• Molecular Formular: C6H12Br2N2S
• Molecular Mass: 304.04588
• Monoisotopic Mass: 301.90879339
• SMILES: Cc1c(scn1)CCN.Br.Br
• Canonical SMILES: NCCc1scnc1C.Br.Br
• InChI: InChI=1S/C6H10N2S.2BrH/c1-5-6(2-3-7)9-4-8-5;;/h4H,2-3,7H2,1H3;2*1H
• InChIKey: ZKLGVMDJEVAZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071189
• PubChem SID: 162238042
• PubChem CID: 53398787

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

Product Information

• Empirical Formula (Hill Notation): C6H12Br2N2S

DETAILS

Sigma Aldrich - CBR00609

Other Notes
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Legal Information
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