1-(2-hydroxyethyl)-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase ID: 271108
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1(C(=O)NCc2c1cccc2)CCO
• Canonical SMILES: OCCN1C(=O)NCc2c1cccc2
• InChI: InChI=1S/C10H12N2O2/c13-6-5-12-9-4-2-1-3-8(9)7-11-10(12)14/h1-4,13H,5-7H2,(H,11,14)
• InChIKey: RUDZSNLYMGFDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC Traditional name: 1-(2-hydroxyethyl)-3,4-dihydroquinazolin-2-one
• Synonyms: 1-(2-hydroxyethyl)-1,2,3,4-tetrahydroquinazolin-2-one

Database IDs

• MDL Number: MFCD17977073
• PubChem SID: 164327018
• PubChem CID: 50990676

CALCULATED PROPERTIES

• Acid pKa: 15.219515
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.026278073
• LogD (pH = 7.4): 0.026278067
• Log P: 0.026278073
• Molar Refractivity: 52.4572 cm^3
• Polarizability: 19.92501 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.456

Product Information

• Purity: 95%