6-methyl-1-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride

• ChemBase ID: 53773
• Molecular Formular: C13H18ClN3O
• Molecular Mass: 267.75452
• Monoisotopic Mass: 267.11383989
• SMILES: c1(=O)n(c2c([nH]1)ccc(c2)C)C1CCNCC1.Cl
• Canonical SMILES: Cc1ccc2c(c1)n(C1CCNCC1)c(=O)[nH]2.Cl
• InChI: InChI=1S/C13H17N3O.ClH/c1-9-2-3-11-12(8-9)16(13(17)15-11)10-4-6-14-7-5-10;/h2-3,8,10,14H,4-7H2,1H3,(H,15,17);1H
• InChIKey: QQLSKPUVXLNVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride
• IUPAC Traditional name: 6-methyl-1-(piperidin-4-yl)-3H-1,3-benzodiazol-2-one hydrochloride
• Synonyms: 6-Methyl-1-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride

Database IDs

• MDL Number: MFCD18157652
• PubChem SID: 162058536
• PubChem CID: 53396453

CALCULATED PROPERTIES

• Acid pKa: 13.047397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8517464
• LogD (pH = 7.4): -0.9322486
• Log P: 1.3475883
• Molar Refractivity: 68.3083 cm^3
• Polarizability: 25.526434 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 (dec) °C; 204°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%