1-(piperidin-4-yl)-1H-1,2,3-benzotriazole hydrochloride

• ChemBase ID: 77645
• Molecular Formular: C11H15ClN4
• Molecular Mass: 238.7166
• Monoisotopic Mass: 238.09852418
• SMILES: n1nc2c(cccc2)n1C1CCNCC1.Cl
• Canonical SMILES: N1CCC(CC1)n1nnc2c1cccc2.Cl
• InChI: InChI=1S/C11H14N4.ClH/c1-2-4-11-10(3-1)13-14-15(11)9-5-7-12-8-6-9;/h1-4,9,12H,5-8H2;1H
• InChIKey: SIZIQJKLJZWLLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)-1H-1,2,3-benzotriazole hydrochloride
• IUPAC Traditional name: 1-(piperidin-4-yl)-1,2,3-benzotriazole hydrochloride
• Synonyms: 4-(1H-Benzotriazol-1-yl)piperidine hydrochloride; 1-(Piperidin-4-yl)-1H-benzotriazole hydrochloride; 1-(4-piperidyl)-1H-1,2,3-benzotriazole hydrochloride

Database IDs

• CAS Number: 79098-80-9
• MDL Number: MFCD00831110
• PubChem SID: 162042517
• PubChem CID: 2779380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1555898
• LogD (pH = 7.4): -1.5396633
• Log P: 1.0687164
• Molar Refractivity: 69.4305 cm^3
• Polarizability: 23.712479 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308-311°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%