2-(piperidin-1-ylmethyl)-3,4-dihydroquinazolin-4-one hydrochloride

• ChemBase ID: 234547
• Molecular Formular: C14H18ClN3O
• Molecular Mass: 279.76522
• Monoisotopic Mass: 279.11383989
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN1CCCCC1.Cl
• Canonical SMILES: O=c1[nH]c(CN2CCCCC2)nc2c1cccc2.Cl
• InChI: InChI=1S/C14H17N3O.ClH/c18-14-11-6-2-3-7-12(11)15-13(16-14)10-17-8-4-1-5-9-17;/h2-3,6-7H,1,4-5,8-10H2,(H,15,16,18);1H
• InChIKey: CKTAXCRXDKHHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-ylmethyl)-3,4-dihydroquinazolin-4-one hydrochloride
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one hydrochloride
• Synonyms: 2-(piperidin-1-ylmethyl)quinazolin-4(3H)-one hydrochloride

Database IDs

• CAS Number: 3552-63-4
• MDL Number: MFCD08445331
• PubChem SID: 164290457
• PubChem CID: 9551946

CALCULATED PROPERTIES

• Acid pKa: 9.6586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53428864
• LogD (pH = 7.4): 1.4675442
• Log P: 1.5153052
• Molar Refractivity: 72.9609 cm^3
• Polarizability: 26.82454 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.332

Product Information

• Purity: 95%
• Salt Data: HCl