ethyl 6-bromopyrrolo[1,2-c]pyrimidine-3-carboxylate

• ChemBase ID: 63841
• Molecular Formular: C10H9BrN2O2
• Molecular Mass: 269.09466
• Monoisotopic Mass: 267.98473954
• SMILES: c12n(cnc(c1)C(=O)OCC)cc(c2)Br
• Canonical SMILES: CCOC(=O)c1cc2cc(cn2cn1)Br
• InChI: InChI=1S/C10H9BrN2O2/c1-2-15-10(14)9-4-8-3-7(11)5-13(8)6-12-9/h3-6H,2H2,1H3
• InChIKey: RRKJEGMEYNSMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromopyrrolo[1,2-c]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromopyrrolo[1,2-c]pyrimidine-3-carboxylate
• Synonyms: Ethyl 6-bromopyrrolo[1,2-c]-pyrimidine-3-carboxylate

Database IDs

• CAS Number: 588720-12-1
• MDL Number: MFCD09878714
• PubChem SID: 162029580
• PubChem CID: 22566071

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7262932
• LogD (pH = 7.4): 1.7262936
• Log P: 1.7262936
• Molar Refractivity: 60.3614 cm^3
• Polarizability: 23.088766 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%