tert-butyl 6-chloro-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate

• ChemBase ID: 236927
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: c12n(c(cc2)Cl)CCN(C(=O)OC(C)(C)C)C1C
• Canonical SMILES: CC1N(CCn2c1ccc2Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19ClN2O2/c1-9-10-5-6-11(14)16(10)8-7-15(9)12(17)18-13(2,3)4/h5-6,9H,7-8H2,1-4H3
• InChIKey: DCRNVENRAYVRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-chloro-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-chloro-1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• Synonyms: tert-butyl 6-chloro-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate

Database IDs

• MDL Number: MFCD22375228
• PubChem SID: 164292837
• PubChem CID: 71755803

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6024544
• LogD (pH = 7.4): 2.6024544
• Log P: 2.6024544
• Molar Refractivity: 71.0898 cm^3
• Polarizability: 27.693127 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.865

Product Information

• Purity: 95%