6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrochloride

• ChemBase ID: 260179
• Molecular Formular: C9H15ClN2S
• Molecular Mass: 218.7468
• Monoisotopic Mass: 218.06444717
• SMILES: n1c(sc2c1CCC(C2)CC)N.Cl
• Canonical SMILES: CCC1CCc2c(C1)sc(n2)N.Cl
• InChI: InChI=1S/C9H14N2S.ClH/c1-2-6-3-4-7-8(5-6)12-9(10)11-7;/h6H,2-5H2,1H3,(H2,10,11);1H
• InChIKey: WBACAUGJHGDOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrochloride
• IUPAC Traditional name: 6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrochloride
• Synonyms: 6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD12197355
• PubChem SID: 164316089
• PubChem CID: 45791514

CALCULATED PROPERTIES

• Acid pKa: 17.76842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4812863
• LogD (pH = 7.4): 2.6743946
• Log P: 2.67756
• Molar Refractivity: 51.5862 cm^3
• Polarizability: 19.394798 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.849

Product Information

• Purity: 95%