2-(methoxymethyl)-3,4-dihydroquinazoline hydrochloride

• ChemBase ID: 276416
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: N1=C(NCc2c1cccc2)COC.Cl
• Canonical SMILES: COCC1=Nc2c(CN1)cccc2.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c1-13-7-10-11-6-8-4-2-3-5-9(8)12-10;/h2-5H,6-7H2,1H3,(H,11,12);1H
• InChIKey: VZLHYUMKZPAVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-3,4-dihydroquinazoline hydrochloride
• IUPAC Traditional name: 2-(methoxymethyl)-3,4-dihydroquinazoline hydrochloride
• Synonyms: 2-(methoxymethyl)-3,4-dihydroquinazoline hydrochloride

Database IDs

• MDL Number: MFCD19382181
• PubChem SID: 164332326
• PubChem CID: 54594176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7918554
• LogD (pH = 7.4): 0.11480116
• Log P: 0.94335204
• Molar Refractivity: 53.1162 cm^3
• Polarizability: 19.49229 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.928

Product Information

• Purity: 95%