1-(1,3-benzothiazol-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 23943
• Molecular Formular: C9H11ClN2S
• Molecular Mass: 214.71504
• Monoisotopic Mass: 214.03314704
• SMILES: c12c(sc(n1)C(C)N)cccc2.Cl
• Canonical SMILES: CC(c1nc2c(s1)cccc2)N.Cl
• InChI: InChI=1S/C9H10N2S.ClH/c1-6(10)9-11-7-4-2-3-5-8(7)12-9;/h2-6H,10H2,1H3;1H
• InChIKey: VQFNLUOAQQCKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)ethanamine hydrochloride
• Synonyms: 1-Benzothiazol-2-yl-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD09759199
• PubChem SID: 160987250
• PubChem CID: 44118467

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4826458
• LogD (pH = 7.4): 1.2118227
• Log P: 1.8811709
• Molar Refractivity: 49.423 cm^3
• Polarizability: 20.85363 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false