4-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]morpholine-2-carboxylic acid dihydrochloride

• ChemBase ID: 283392
• Molecular Formular: C14H17Cl2N3O4
• Molecular Mass: 362.20848
• Monoisotopic Mass: 361.0596114
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN1CC(C(=O)O)OCC1.Cl.Cl
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1nc2ccccc2c(=O)[nH]1.Cl.Cl
• InChI: InChI=1S/C14H15N3O4.2ClH/c18-13-9-3-1-2-4-10(9)15-12(16-13)8-17-5-6-21-11(7-17)14(19)20;;/h1-4,11H,5-8H2,(H,19,20)(H,15,16,18);2*1H
• InChIKey: BRBHYLJANKBFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]morpholine-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: 4-[(4-oxo-3H-quinazolin-2-yl)methyl]morpholine-2-carboxylic acid dihydrochloride
• Synonyms: 4-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]morpholine-2-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD20501997
• PubChem SID: 180668923
• PubChem CID: 54595754

CALCULATED PROPERTIES

• Acid pKa: 2.3353877
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4006097
• LogD (pH = 7.4): -3.343052
• Log P: -1.5450885
• Molar Refractivity: 75.7233 cm^3
• Polarizability: 28.118937 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): -2.621

Product Information

• Purity: 95%