methyl 2-chloro-4-(morpholin-4-yl)pyrido[2,3-d]pyrimidine-7-carboxylate

• ChemBase ID: 65897
• Molecular Formular: C13H13ClN4O3
• Molecular Mass: 308.72032
• Monoisotopic Mass: 308.06761798
• SMILES: c1c(nc2c(c1)c(nc(n2)Cl)N1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(n1)nc(nc2N1CCOCC1)Cl
• InChI: InChI=1S/C13H13ClN4O3/c1-20-12(19)9-3-2-8-10(15-9)16-13(14)17-11(8)18-4-6-21-7-5-18/h2-3H,4-7H2,1H3
• InChIKey: YUFPNTVTPKNZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-(morpholin-4-yl)pyrido[2,3-d]pyrimidine-7-carboxylate
• IUPAC Traditional name: methyl 2-chloro-4-(morpholin-4-yl)pyrido[2,3-d]pyrimidine-7-carboxylate
• Synonyms: Methyl 2-chloro-4-morpholinopyrido-[2,3-d]pyrimidine-7-carboxylate

Database IDs

• CAS Number: 1227958-54-4
• MDL Number: MFCD21648263
• PubChem SID: 162031636
• PubChem CID: 71299201

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.114273
• LogD (pH = 7.4): 2.1142733
• Log P: 2.1142733
• Molar Refractivity: 79.1849 cm^3
• Polarizability: 29.485023 Å^3
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%