2-(chloromethyl)-N-(2-methoxyethyl)quinazolin-4-amine

• ChemBase ID: 59213
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: c1ccc2c(c1)c(nc(n2)CCl)NCCOC
• Canonical SMILES: COCCNc1nc(CCl)nc2c1cccc2
• InChI: InChI=1S/C12H14ClN3O/c1-17-7-6-14-12-9-4-2-3-5-10(9)15-11(8-13)16-12/h2-5H,6-8H2,1H3,(H,14,15,16)
• InChIKey: ORQYDFRXJHRJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-N-(2-methoxyethyl)quinazolin-4-amine
• IUPAC Traditional name: 2-(chloromethyl)-N-(2-methoxyethyl)quinazolin-4-amine
• Synonyms: 2-(Chloromethyl)-N-(2-methoxyethyl)quinazolin-4-amine

Database IDs

• MDL Number: MFCD18064586
• PubChem SID: 162063976
• PubChem CID: 51342190

CALCULATED PROPERTIES

• Acid pKa: 18.643278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5731406
• LogD (pH = 7.4): 2.5836723
• Log P: 2.5838082
• Molar Refractivity: 69.7289 cm^3
• Polarizability: 27.055227 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false