2-(1,3-benzothiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 255037
• Molecular Formular: C9H12Cl2N2S
• Molecular Mass: 251.17598
• Monoisotopic Mass: 250.00982475
• SMILES: n1c(sc2c1cccc2)CCN.Cl.Cl
• Canonical SMILES: NCCc1nc2c(s1)cccc2.Cl.Cl
• InChI: InChI=1S/C9H10N2S.2ClH/c10-6-5-9-11-7-3-1-2-4-8(7)12-9;;/h1-4H,5-6,10H2;2*1H
• InChIKey: SXCKNEKTNOXFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971388
• PubChem SID: 164310947
• PubChem CID: 43810524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4266042
• LogD (pH = 7.4): -0.40090612
• Log P: 1.5494194
• Molar Refractivity: 49.6285 cm^3
• Polarizability: 20.766153 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.371

Product Information

• Purity: 95%