7-chloro-2-[(ethylamino)methyl]-3,4-dihydroquinazolin-4-one hydrochloride

• ChemBase ID: 236739
• Molecular Formular: C11H13Cl2N3O
• Molecular Mass: 274.14642
• Monoisotopic Mass: 273.04356741
• SMILES: c1(=O)c2c(nc([nH]1)CNCC)cc(cc2)Cl.Cl
• Canonical SMILES: CCNCc1nc2cc(Cl)ccc2c(=O)[nH]1.Cl
• InChI: InChI=1S/C11H12ClN3O.ClH/c1-2-13-6-10-14-9-5-7(12)3-4-8(9)11(16)15-10;/h3-5,13H,2,6H2,1H3,(H,14,15,16);1H
• InChIKey: GDVKWNJQWSXPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-[(ethylamino)methyl]-3,4-dihydroquinazolin-4-one hydrochloride
• IUPAC Traditional name: 7-chloro-2-[(ethylamino)methyl]-3H-quinazolin-4-one hydrochloride
• Synonyms: 7-chloro-2-[(ethylamino)methyl]quinazolin-4(3H)-one hydrochloride

Database IDs

• MDL Number: MFCD07308571
• PubChem SID: 164292649
• PubChem CID: 16196346

CALCULATED PROPERTIES

• Acid pKa: 9.692984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0278101
• LogD (pH = 7.4): 0.67568517
• Log P: 1.1184638
• Molar Refractivity: 65.0776 cm^3
• Polarizability: 23.927448 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 0.973

Product Information

• Purity: 95%
• Salt Data: HCl