tert-butyl 4-chloro-2-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylate

• ChemBase ID: 65885
• Molecular Formular: C15H19ClN4O3
• Molecular Mass: 338.78936
• Monoisotopic Mass: 338.11456817
• SMILES: n1c2c(c(nc1N1CCOCC1)Cl)ccn2C(=O)OC(C)(C)C
• Canonical SMILES: Clc1nc(nc2c1ccn2C(=O)OC(C)(C)C)N1CCOCC1
• InChI: InChI=1S/C15H19ClN4O3/c1-15(2,3)23-14(21)20-5-4-10-11(16)17-13(18-12(10)20)19-6-8-22-9-7-19/h4-5H,6-9H2,1-3H3
• InChIKey: WXGLJIHPWSSLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-chloro-2-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
• IUPAC Traditional name: tert-butyl 4-chloro-2-(morpholin-4-yl)pyrrolo[2,3-d]pyrimidine-7-carboxylate
• Synonyms: tert-Butyl 4-chloro-2-morpholino-7H-pyrrolo-[2,3-d]pyrimidine-7-carboxylate

Database IDs

• CAS Number: 1227958-31-7
• MDL Number: MFCD21648258
• PubChem SID: 162031624
• PubChem CID: 71299199

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9015653
• LogD (pH = 7.4): 2.9015706
• Log P: 2.9015708
• Molar Refractivity: 87.7761 cm^3
• Polarizability: 33.523514 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%