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

• ChemBase ID: 265554
• Molecular Formular: C13H14N2S
• Molecular Mass: 230.32866
• Monoisotopic Mass: 230.08776946
• SMILES: s1c2c(nc1c1ccccc1)CCCC2N
• Canonical SMILES: NC1CCCc2c1sc(n2)c1ccccc1
• InChI: InChI=1S/C13H14N2S/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,14H2
• InChIKey: TZODCUYMYAIGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702613
• PubChem SID: 164321464
• PubChem CID: 20982838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.090176195
• LogD (pH = 7.4): 1.3078176
• Log P: 2.7777255
• Molar Refractivity: 76.3835 cm^3
• Polarizability: 26.468987 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.509

Product Information

• Purity: 95%