ethyl pyrrolo[1,2-c]pyrimidine-3-carboxylate

• ChemBase ID: 40291
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1(ncn2c(c1)ccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncn2c(c1)ccc2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-10(13)9-6-8-4-3-5-12(8)7-11-9/h3-7H,2H2,1H3
• InChIKey: RUBOVOPFBPEEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 107407-80-7
• MDL Number: MFCD02082826
• PubChem SID: 162045054
• PubChem CID: 2763435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.957537
• LogD (pH = 7.4): 0.95754087
• Log P: 0.9575409
• Molar Refractivity: 52.7386 cm^3
• Polarizability: 20.23178 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 70 °C; 69-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%