2-(5-methyl-1,3-benzothiazol-2-yl)ethan-1-amine

• ChemBase ID: 236094
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: n1c(sc2c1cc(cc2)C)CCN
• Canonical SMILES: NCCc1nc2c(s1)ccc(c2)C
• InChI: InChI=1S/C10H12N2S/c1-7-2-3-9-8(6-7)12-10(13-9)4-5-11/h2-3,6H,4-5,11H2,1H3
• InChIKey: KFDHRTHLDZZVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1,3-benzothiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-methyl-1,3-benzothiazol-2-yl)ethanamine
• Synonyms: 2-(5-methyl-1,3-benzothiazol-2-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD11636646
• PubChem SID: 164292004
• PubChem CID: 43305018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9139846
• LogD (pH = 7.4): 0.10976181
• Log P: 2.0628407
• Molar Refractivity: 54.6697 cm^3
• Polarizability: 22.529797 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%