2-(pyrrolidin-2-yl)-1,3-benzothiazole hydrochloride

• ChemBase ID: 122562
• Molecular Formular: C11H13ClN2S
• Molecular Mass: 240.75232
• Monoisotopic Mass: 240.04879711
• SMILES: c1(nc2c(s1)cccc2)C1NCCC1.Cl
• Canonical SMILES: C1CNC(C1)c1nc2c(s1)cccc2.Cl
• InChI: InChI=1S/C11H12N2S.ClH/c1-2-6-10-8(4-1)13-11(14-10)9-5-3-7-12-9;/h1-2,4,6,9,12H,3,5,7H2;1H
• InChIKey: QGZFWPSLMFCWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-yl)-1,3-benzothiazole hydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-2-yl)-1,3-benzothiazole hydrochloride
• Synonyms: 2-(pyrrolidin-2-yl)benzo[d]thiazole hydrochloride; 2-pyrrolidin-2-yl-1,3-benzothiazole hydrochloride

Database IDs

• CAS Number: 1027643-30-6
• MDL Number: MFCD04966888
• PubChem SID: 162216915
• PubChem CID: 16424449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7427924
• LogD (pH = 7.4): 0.59570765
• Log P: 2.3627408
• Molar Refractivity: 56.99 cm^3
• Polarizability: 23.807055 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl