4-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl}morpholine

• ChemBase ID: 65884
• Molecular Formular: C10H11ClN4O
• Molecular Mass: 238.67354
• Monoisotopic Mass: 238.06213867
• SMILES: C1CN(CCO1)c1nc2c(c(n1)Cl)cc[nH]2
• Canonical SMILES: Clc1nc(nc2c1cc[nH]2)N1CCOCC1
• InChI: InChI=1S/C10H11ClN4O/c11-8-7-1-2-12-9(7)14-10(13-8)15-3-5-16-6-4-15/h1-2H,3-6H2,(H,12,13,14)
• InChIKey: BFXYLHGPSIECAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl}morpholine
• IUPAC Traditional name: 4-{4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl}morpholine
• Synonyms: 4-(4-Chloro-7H-pyrrolo[2,3-d]-pyrimidin-2-yl)morpholine

Database IDs

• CAS Number: 1227958-05-5
• MDL Number: MFCD21648257
• PubChem SID: 162031623
• PubChem CID: 71299198

CALCULATED PROPERTIES

• Acid pKa: 13.128484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9017544
• LogD (pH = 7.4): 1.9084243
• Log P: 1.9085108
• Molar Refractivity: 63.0766 cm^3
• Polarizability: 23.534704 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%