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

• ChemBase ID: 272926
• Molecular Formular: C14H16N2OS
• Molecular Mass: 260.35464
• Monoisotopic Mass: 260.09833414
• SMILES: s1c2c(nc1c1ccc(cc1)OC)CCCC2N
• Canonical SMILES: COc1ccc(cc1)c1nc2c(s1)C(N)CCC2
• InChI: InChI=1S/C14H16N2OS/c1-17-10-7-5-9(6-8-10)14-16-12-4-2-3-11(15)13(12)18-14/h5-8,11H,2-4,15H2,1H3
• InChIKey: VLWOIPRIEFHMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990730
• PubChem SID: 164328836
• PubChem CID: 50989251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25099877
• LogD (pH = 7.4): 1.1407088
• Log P: 2.6200542
• Molar Refractivity: 82.8467 cm^3
• Polarizability: 28.97068 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.529

Product Information

• Purity: 95%