N-methyl-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrobromide

• ChemBase ID: 273873
• Molecular Formular: C14H17BrN2S
• Molecular Mass: 325.26718
• Monoisotopic Mass: 324.02958155
• SMILES: n1c(sc2c1CCC(C2)c1ccccc1)NC.Br
• Canonical SMILES: CNc1nc2c(s1)CC(CC2)c1ccccc1.Br
• InChI: InChI=1S/C14H16N2S.BrH/c1-15-14-16-12-8-7-11(9-13(12)17-14)10-5-3-2-4-6-10;/h2-6,11H,7-9H2,1H3,(H,15,16);1H
• InChIKey: WMCFBVGMFSJQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrobromide
• IUPAC Traditional name: N-methyl-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrobromide
• Synonyms: N-methyl-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD18785570
• PubChem SID: 164329783
• PubChem CID: 54592954

CALCULATED PROPERTIES

• Acid pKa: 17.760765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6495566
• LogD (pH = 7.4): 3.6682553
• Log P: 3.6684995
• Molar Refractivity: 72.5736 cm^3
• Polarizability: 27.061989 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.013

Product Information

• Purity: 95%