[1-(1,3-benzothiazol-2-yl)ethyl](methyl)amine

• ChemBase ID: 249507
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: n1c(sc2c1cccc2)C(NC)C
• Canonical SMILES: CNC(c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C10H12N2S/c1-7(11-2)10-12-8-5-3-4-6-9(8)13-10/h3-7,11H,1-2H3
• InChIKey: DHWUMSIEDZZPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1,3-benzothiazol-2-yl)ethyl](methyl)amine
• IUPAC Traditional name: [1-(1,3-benzothiazol-2-yl)ethyl](methyl)amine
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylamine

Database IDs

• MDL Number: MFCD06655860
• PubChem SID: 164305417
• PubChem CID: 4962438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33398315
• LogD (pH = 7.4): 1.3868465
• Log P: 2.3137512
• Molar Refractivity: 54.1976 cm^3
• Polarizability: 22.700012 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 1.757

Product Information

• Purity: 95%