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

• ChemBase ID: 257771
• Molecular Formular: C10H13ClN2S
• Molecular Mass: 228.74162
• Monoisotopic Mass: 228.04879711
• SMILES: n1c(sc2c1cccc2)C(NC)C.Cl
• Canonical SMILES: CNC(c1nc2c(s1)cccc2)C.Cl
• InChI: InChI=1S/C10H12N2S.ClH/c1-7(11-2)10-12-8-5-3-4-6-9(8)13-10;/h3-7,11H,1-2H3;1H
• InChIKey: AOADVJZRKFXADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505543
• PubChem SID: 164313681
• PubChem CID: 43810721

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: 169 - 171°C
• Hydrophobicity(logP): 1.757

Product Information

• Purity: 95%