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

• ChemBase ID: 251851
• Molecular Formular: C12H16Cl2N2S
• Molecular Mass: 291.23984
• Monoisotopic Mass: 290.04112488
• SMILES: n1c(csc1C)c1ccc(cc1)C(N)C.Cl.Cl
• Canonical SMILES: Cc1scc(n1)c1ccc(cc1)C(N)C.Cl.Cl
• InChI: InChI=1S/C12H14N2S.2ClH/c1-8(13)10-3-5-11(6-4-10)12-7-15-9(2)14-12;;/h3-8H,13H2,1-2H3;2*1H
• InChIKey: XXPVKQJFQUAAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838336
• PubChem SID: 164307761
• PubChem CID: 16277541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6711911
• LogD (pH = 7.4): 0.14282453
• Log P: 2.3305225
• Molar Refractivity: 63.3635 cm^3
• Polarizability: 26.051676 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.344

Product Information

• Purity: 95%
• Salt Data: 2HCl