2-[(2-aminoethyl)sulfanyl]-1,3-benzoxazole hydrochloride

• ChemBase ID: 143711
• Molecular Formular: C9H11ClN2OS
• Molecular Mass: 230.71444
• Monoisotopic Mass: 230.02806166
• SMILES: c1ccc2c(c1)nc(o2)SCCN.Cl
• Canonical SMILES: NCCSc1nc2c(o1)cccc2.Cl
• InChI: InChI=1S/C9H10N2OS.ClH/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9;/h1-4H,5-6,10H2;1H
• InChIKey: GUWFUWJYOGCEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]-1,3-benzoxazole hydrochloride
• IUPAC Traditional name: 2-[(2-aminoethyl)sulfanyl]-1,3-benzoxazole hydrochloride
• Synonyms: 2-(1,3-Benzoxazol-2-ylthio)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD11841282
• PubChem SID: 162237928
• PubChem CID: 12604472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.400048
• LogD (pH = 7.4): -0.37427685
• Log P: 1.5756633
• Molar Refractivity: 53.1083 cm^3
• Polarizability: 22.12647 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H11ClN2OS

DETAILS

Sigma Aldrich - CBR00822

Other Notes
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