1-(piperidin-4-yl)-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole dihydrochloride

• ChemBase ID: 267829
• Molecular Formular: C11H20Cl2N4
• Molecular Mass: 279.2093
• Monoisotopic Mass: 278.10650202
• SMILES: n1n(c2c(n1)CCCC2)C1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)n1nnc2c1CCCC2.Cl.Cl
• InChI: InChI=1S/C11H18N4.2ClH/c1-2-4-11-10(3-1)13-14-15(11)9-5-7-12-8-6-9;;/h9,12H,1-8H2;2*1H
• InChIKey: NHWJSOHDBISKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole dihydrochloride
• IUPAC Traditional name: 1-(piperidin-4-yl)-4,5,6,7-tetrahydro-1,2,3-benzotriazole dihydrochloride
• Synonyms: 1-(piperidin-4-yl)-4,5,6,7-tetrahydro-1H-1,2,3-benzotriazole dihydrochloride

Database IDs

• MDL Number: MFCD16547656
• PubChem SID: 164323739
• PubChem CID: 47003129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4700596
• LogD (pH = 7.4): -1.8541424
• Log P: 0.7542521
• Molar Refractivity: 70.5647 cm^3
• Polarizability: 22.665545 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.194

Product Information

• Purity: 95%