2-[(1,3-benzothiazol-2-yl)amino]ethan-1-ol

• ChemBase ID: 43591
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: c1(nc2c(s1)cccc2)NCCO
• Canonical SMILES: OCCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H10N2OS/c12-6-5-10-9-11-7-3-1-2-4-8(7)13-9/h1-4,12H,5-6H2,(H,10,11)
• InChIKey: LLVFXPJHBXATPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-benzothiazol-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylamino)ethanol
• Synonyms: 2-(Benzothiazol-2-ylamino)-ethanol; 2-(1,3-Benzothiazol-2-ylamino)-1-ethanol

Database IDs

• CAS Number: 18392-47-7
• MDL Number: MFCD00519113
• PubChem SID: 162048354
• PubChem CID: 1718970

CALCULATED PROPERTIES

• Acid pKa: 14.58028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5774481
• LogD (pH = 7.4): 1.5803605
• Log P: 1.5803978
• Molar Refractivity: 53.0881 cm^3
• Polarizability: 21.047173 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C
• Partition Coefficient: 1.274
• Hydrophobicity(logP): 1.863

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%