ethyl 3-chloro-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxylate

• ChemBase ID: 64600
• Molecular Formular: C9H12ClN3O2
• Molecular Mass: 229.66348
• Monoisotopic Mass: 229.06180432
• SMILES: c1(c(n2c(n1)CNCC2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2n(c1Cl)CCNC2
• InChI: InChI=1S/C9H12ClN3O2/c1-2-15-9(14)7-8(10)13-4-3-11-5-6(13)12-7/h11H,2-5H2,1H3
• InChIKey: FSPLEMJWDPSQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxylate
• IUPAC Traditional name: ethyl 3-chloro-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxylate
• Synonyms: Ethyl 3-chloro-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate

Database IDs

• CAS Number: 903130-23-4
• MDL Number: MFCD08273911
• PubChem SID: 162030339
• PubChem CID: 17998726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8359894
• LogD (pH = 7.4): 0.32159323
• Log P: 0.40363276
• Molar Refractivity: 55.7233 cm^3
• Polarizability: 21.681643 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%