3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine

• ChemBase ID: 268884
• Molecular Formular: C10H16N2S
• Molecular Mass: 196.31244
• Monoisotopic Mass: 196.10341952
• SMILES: n1c2c(sc1CCCN)CCCC2
• Canonical SMILES: NCCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C10H16N2S/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-7,11H2
• InChIKey: BUVOSWYNESTLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
• Synonyms: 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine

Database IDs

• MDL Number: MFCD09891579
• PubChem SID: 164324794
• PubChem CID: 24261853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2108375
• LogD (pH = 7.4): -0.68052167
• Log P: 1.8152571
• Molar Refractivity: 55.5177 cm^3
• Polarizability: 21.542322 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.728

Product Information

• Purity: 95%