N-(2-methoxyethyl)-1,3-benzothiazol-2-amine hydrobromide

• ChemBase ID: 253803
• Molecular Formular: C10H13BrN2OS
• Molecular Mass: 289.19202
• Monoisotopic Mass: 287.99319605
• SMILES: c1(nc2c(s1)cccc2)NCCOC.Br
• Canonical SMILES: COCCNc1nc2c(s1)cccc2.Br
• InChI: InChI=1S/C10H12N2OS.BrH/c1-13-7-6-11-10-12-8-4-2-3-5-9(8)14-10;/h2-5H,6-7H2,1H3,(H,11,12);1H
• InChIKey: MPUSNXJHFGPAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1,3-benzothiazol-2-amine hydrobromide
• IUPAC Traditional name: N-(2-methoxyethyl)-1,3-benzothiazol-2-amine hydrobromide
• Synonyms: N-(2-methoxyethyl)-1,3-benzothiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD09834093
• PubChem SID: 164309713
• PubChem CID: 43810462

CALCULATED PROPERTIES

• Acid pKa: 14.615326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2205749
• LogD (pH = 7.4): 2.2234871
• Log P: 2.2235243
• Molar Refractivity: 57.8393 cm^3
• Polarizability: 22.962149 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.486

Product Information

• Purity: 95%
• Salt Data: HBr