N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 279639
• Molecular Formular: C14H19N3S
• Molecular Mass: 261.38576
• Monoisotopic Mass: 261.12996862
• SMILES: c1(nc2c(s1)cccc2)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H19N3S/c1-2-17-9-5-6-11(17)10-15-14-16-12-7-3-4-8-13(12)18-14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,15,16)
• InChIKey: PLIFABXNXINWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
• Synonyms: N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD08444674
• PubChem SID: 164335549
• PubChem CID: 16228129

CALCULATED PROPERTIES

• Acid pKa: 14.953008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03861812
• LogD (pH = 7.4): 1.5979854
• Log P: 3.111517
• Molar Refractivity: 76.7747 cm^3
• Polarizability: 30.453756 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.016

Product Information

• Purity: 95%