1-(1,3-benzothiazol-2-yl)piperidin-4-amine dihydrochloride

• ChemBase ID: 264258
• Molecular Formular: C12H17Cl2N3S
• Molecular Mass: 306.25448
• Monoisotopic Mass: 305.05202392
• SMILES: c1(nc2c(s1)cccc2)N1CCC(CC1)N.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)c1nc2c(s1)cccc2.Cl.Cl
• InChI: InChI=1S/C12H15N3S.2ClH/c13-9-5-7-15(8-6-9)12-14-10-3-1-2-4-11(10)16-12;;/h1-4,9H,5-8,13H2;2*1H
• InChIKey: NYFZKFLHRBIZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)piperidin-4-amine dihydrochloride
• Synonyms: 1-(1,3-benzothiazol-2-yl)piperidin-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD13196294
• PubChem SID: 164320168
• PubChem CID: 45792529

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9029873
• LogD (pH = 7.4): -0.36829025
• Log P: 2.1169434
• Molar Refractivity: 66.4124 cm^3
• Polarizability: 26.763597 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 328 - 330°C
• Hydrophobicity(logP): 1.523

Product Information

• Purity: 95%