N-(2-aminoethyl)-1,3-benzothiazol-2-amine hydrochloride

• ChemBase ID: 255682
• Molecular Formular: C9H12ClN3S
• Molecular Mass: 229.72968
• Monoisotopic Mass: 229.04404608
• SMILES: c1(nc2c(s1)cccc2)NCCN.Cl
• Canonical SMILES: NCCNc1nc2c(s1)cccc2.Cl
• InChI: InChI=1S/C9H11N3S.ClH/c10-5-6-11-9-12-7-3-1-2-4-8(7)13-9;/h1-4H,5-6,10H2,(H,11,12);1H
• InChIKey: LWJCCEXDIUBSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-1,3-benzothiazol-2-amine hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-1,3-benzothiazol-2-amine hydrochloride
• Synonyms: N-(2-aminoethyl)-N-1,3-benzothiazol-2-ylamine hydrochloride

Database IDs

• MDL Number: MFCD09971647
• PubChem SID: 164311592
• PubChem CID: 42885210

CALCULATED PROPERTIES

• Acid pKa: 15.102411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5279548
• LogD (pH = 7.4): -0.6818103
• Log P: 1.4735161
• Molar Refractivity: 54.7456 cm^3
• Polarizability: 21.9636 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): 1.937

Product Information

• Purity: 95%