ethyl 2-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}acetate hydrochloride

• ChemBase ID: 64866
• Molecular Formular: C11H16ClN3O2
• Molecular Mass: 257.71664
• Monoisotopic Mass: 257.09310445
• SMILES: n1cnc2c(c1CC(=O)OCC)CCNC2.Cl
• Canonical SMILES: CCOC(=O)Cc1ncnc2c1CCNC2.Cl
• InChI: InChI=1S/C11H15N3O2.ClH/c1-2-16-11(15)5-9-8-3-4-12-6-10(8)14-7-13-9;/h7,12H,2-6H2,1H3;1H
• InChIKey: NHAMARPLFWZOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}acetate hydrochloride
• IUPAC Traditional name: ethyl 2-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}acetate hydrochloride
• Synonyms: Ethyl 2-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetate hydrochloride

Database IDs

• CAS Number: 1187830-52-9
• MDL Number: MFCD11109471
• PubChem SID: 162030605
• PubChem CID: 56777002

CALCULATED PROPERTIES

• Acid pKa: 19.946177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.002137
• LogD (pH = 7.4): -0.2913382
• Log P: 0.25574532
• Molar Refractivity: 59.211 cm^3
• Polarizability: 22.929445 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%