5-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 25159
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1c([nH]c2c1ccc(c2)C)C1CCNCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCNCC1
• InChI: InChI=1S/C13H17N3/c1-9-2-3-11-12(8-9)16-13(15-11)10-4-6-14-7-5-10/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)
• InChIKey: SGSHCWRNRXJLTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole; 6-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole; 5-methyl-2-(piperidin-4-yl)-3H-1,3-benzodiazole
• Synonyms: 5-methyl-2-piperidin-4-yl-1H-benzimidazole; 6-Methyl-2-piperidin-4-yl-1H-benzimidazole; 5-METHYL-2-PIPERIDIN-4-YL-1H-BENZOIMIDAZOLE

Database IDs

• CAS Number: 295790-48-6
• MDL Number: MFCD05864590; MFCD09027607
• PubChem SID: 160988466
• PubChem CID: 16876710

CALCULATED PROPERTIES

• Acid pKa: 12.653628
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9139513
• LogD (pH = 7.4): -0.56760263
• Log P: 1.999568
• Molar Refractivity: 64.882 cm^3
• Polarizability: 26.385855 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%