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

• ChemBase ID: 237218
• Molecular Formular: C9H10Cl2N2S
• Molecular Mass: 249.1601
• Monoisotopic Mass: 247.99417469
• SMILES: n1c(sc2c1cc(cc2)Cl)CCN.Cl
• Canonical SMILES: NCCc1nc2c(s1)ccc(c2)Cl.Cl
• InChI: InChI=1S/C9H9ClN2S.ClH/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11;/h1-2,5H,3-4,11H2;1H
• InChIKey: JJPBWCIHXKXTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369911
• PubChem SID: 164293128
• PubChem CID: 71755889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82246464
• LogD (pH = 7.4): 0.20307626
• Log P: 2.153464
• Molar Refractivity: 54.4333 cm^3
• Polarizability: 22.611008 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 2.111

Product Information

• Purity: 95%