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

• ChemBase ID: 250801
• Molecular Formular: C12H16Cl2N2S
• Molecular Mass: 291.23984
• Monoisotopic Mass: 290.04112488
• SMILES: n1c(csc1C)c1ccc(cc1)CCN.Cl.Cl
• Canonical SMILES: NCCc1ccc(cc1)c1csc(n1)C.Cl.Cl
• InChI: InChI=1S/C12H14N2S.2ClH/c1-9-14-12(8-15-9)11-4-2-10(3-5-11)6-7-13;;/h2-5,8H,6-7,13H2,1H3;2*1H
• InChIKey: SRTRXHJWSFAHIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07687120
• PubChem SID: 164306711
• PubChem CID: 16265013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8059149
• LogD (pH = 7.4): -0.075117424
• Log P: 2.2026086
• Molar Refractivity: 63.6997 cm^3
• Polarizability: 25.973436 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 - 292°C
• Hydrophobicity(logP): 2.374

Product Information

• Purity: 95%
• Salt Data: 2HCl