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

• ChemBase ID: 19189
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(nc2c(s1)cccc2)C1NCCC1
• Canonical SMILES: C1CNC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C11H12N2S/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
• InChIKey: YTKAWFHOEDFUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-2-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(pyrrolidin-2-yl)-1,3-benzothiazole
• Synonyms: 2-pyrrolidin-2-yl-1,3-benzothiazole hydrochloride; 2-pyrrolidin-2-yl-1,3-benzothiazole; 2-Pyrrolidin-2-yl-benzothiazole

Database IDs

• CAS Number: 359804-21-0
• MDL Number: MFCD05262950; MFCD04966888
• PubChem SID: 160982496
• PubChem CID: 3413972

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

• Partition Coefficient: 2.127

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl