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

• ChemBase ID: 282165
• Molecular Formular: C13H13BrN2S
• Molecular Mass: 309.22472
• Monoisotopic Mass: 307.99828143
• SMILES: s1c2c(nc1c1ccc(cc1)Br)CCCC2N
• Canonical SMILES: Brc1ccc(cc1)c1nc2c(s1)C(N)CCC2
• InChI: InChI=1S/C13H13BrN2S/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: JGUQDGUZDUJLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17026666
• PubChem SID: 180667696
• PubChem CID: 50989729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.678905
• LogD (pH = 7.4): 2.0775456
• Log P: 3.5464783
• Molar Refractivity: 84.0063 cm^3
• Polarizability: 29.175682 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%