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

• ChemBase ID: 241126
• Molecular Formular: C14H16N2S
• Molecular Mass: 244.35524
• Monoisotopic Mass: 244.10341952
• SMILES: n1c(sc2c1CCCC2)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1nc2c(s1)CCCC2
• InChI: InChI=1S/C14H16N2S/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-3,6-7H,4-5,8-10H2,(H,15,16)
• InChIKey: YCRMVAAMYKKYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15087-99-7
• MDL Number: MFCD04492235
• PubChem SID: 164297036
• PubChem CID: 963462

CALCULATED PROPERTIES

• Acid pKa: 15.573131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.953537
• LogD (pH = 7.4): 3.9719098
• Log P: 3.9721494
• Molar Refractivity: 72.5426 cm^3
• Polarizability: 27.13728 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.053

Product Information

• Purity: 95%