2-(5-fluoro-1,3-benzothiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 237371
• Molecular Formular: C9H11Cl2FN2S
• Molecular Mass: 269.1664432
• Monoisotopic Mass: 268.00040294
• SMILES: n1c(sc2c1cc(cc2)F)CCN.Cl.Cl
• Canonical SMILES: NCCc1nc2c(s1)ccc(c2)F.Cl.Cl
• InChI: InChI=1S/C9H9FN2S.2ClH/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11;;/h1-2,5H,3-4,11H2;2*1H
• InChIKey: MNFHERHNXJWRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1,3-benzothiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(5-fluoro-1,3-benzothiazol-2-yl)ethanamine dihydrochloride
• Synonyms: 2-(5-fluoro-1,3-benzothiazol-2-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD22369941
• PubChem SID: 164293281
• PubChem CID: 71755918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2842599
• LogD (pH = 7.4): -0.26077402
• Log P: 1.6921213
• Molar Refractivity: 49.8449 cm^3
• Polarizability: 20.398958 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.541

Product Information

• Purity: 95%