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

• ChemBase ID: 244529
• Molecular Formular: C6H12Br2N2S
• Molecular Mass: 304.04588
• Monoisotopic Mass: 301.90879339
• SMILES: n1c(scc1CCN)C.Br.Br
• Canonical SMILES: NCCc1csc(n1)C.Br.Br
• InChI: InChI=1S/C6H10N2S.2BrH/c1-5-8-6(2-3-7)4-9-5;;/h4H,2-3,7H2,1H3;2*1H
• InChIKey: HWFCAHDLMRJDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628543
• PubChem SID: 164300439
• PubChem CID: 71757532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7924285
• LogD (pH = 7.4): -1.8764048
• Log P: 0.19935639
• Molar Refractivity: 38.3577 cm^3
• Polarizability: 14.991404 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.276

Product Information

• Purity: 95%