2-(2-aminoethoxy)-1,3-benzothiazole hydrochloride

• ChemBase ID: 273906
• Molecular Formular: C9H11ClN2OS
• Molecular Mass: 230.71444
• Monoisotopic Mass: 230.02806166
• SMILES: n1c(sc2c1cccc2)OCCN.Cl
• Canonical SMILES: NCCOc1nc2c(s1)cccc2.Cl
• InChI: InChI=1S/C9H10N2OS.ClH/c10-5-6-12-9-11-7-3-1-2-4-8(7)13-9;/h1-4H,5-6,10H2;1H
• InChIKey: WDUCGYGACGWHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethoxy)-1,3-benzothiazole hydrochloride
• IUPAC Traditional name: 2-(2-aminoethoxy)-1,3-benzothiazole hydrochloride
• Synonyms: 2-(2-aminoethoxy)-1,3-benzothiazole hydrochloride

Database IDs

• MDL Number: MFCD18838701
• PubChem SID: 164329816
• PubChem CID: 54592966

CALCULATED PROPERTIES

• Log P: 1.8430667
• Molar Refractivity: 51.015 cm^3
• Polarizability: 21.521208 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1181005
• LogD (pH = 7.4): -0.010279417

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.106

Product Information

• Purity: 95%