4-(1,3-benzothiazol-2-ylmethyl)aniline

• ChemBase ID: 28653
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: n1c(sc2c1cccc2)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H12N2S/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9,15H2
• InChIKey: GUUPKXREMJGASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-ylmethyl)aniline
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-ylmethyl)aniline
• Synonyms: 4-(1,3-Benzothiazol-2-ylmethyl)aniline

Database IDs

• CAS Number: 37859-28-2
• MDL Number: MFCD03773367
• PubChem SID: 160991960
• PubChem CID: 3683919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2294753
• LogD (pH = 7.4): 3.241791
• Log P: 3.2419503
• Molar Refractivity: 70.9917 cm^3
• Polarizability: 28.15012 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.92

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%