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

• ChemBase ID: 270753
• Molecular Formular: C13H13FN2S
• Molecular Mass: 248.3191232
• Monoisotopic Mass: 248.07834765
• SMILES: s1c2c(nc1c1ccc(cc1)F)CCCC2N
• Canonical SMILES: Fc1ccc(cc1)c1nc2c(s1)C(N)CCC2
• InChI: InChI=1S/C13H13FN2S/c14-9-6-4-8(5-7-9)13-16-11-3-1-2-10(15)12(11)17-13/h4-7,10H,1-3,15H2
• InChIKey: LJZJZYQBHPXJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990718
• PubChem SID: 164326663
• PubChem CID: 50989731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.05094962
• LogD (pH = 7.4): 1.4458181
• Log P: 2.9204276
• Molar Refractivity: 76.5999 cm^3
• Polarizability: 26.107431 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.659

Product Information

• Purity: 95%