2-[(benzyloxy)carbonyl]-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid

• ChemBase ID: 254684
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: n12c(C(N(C(=O)OCc3ccccc3)CC2)C)ccc1C(=O)O
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C17H18N2O4/c1-12-14-7-8-15(16(20)21)19(14)10-9-18(12)17(22)23-11-13-5-3-2-4-6-13/h2-8,12H,9-11H2,1H3,(H,20,21)
• InChIKey: KUXWKAZUFJUJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzyloxy)carbonyl]-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
• IUPAC Traditional name: 2-[(benzyloxy)carbonyl]-1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
• Synonyms: 2-[(benzyloxy)carbonyl]-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

Database IDs

• MDL Number: MFCD11814508
• PubChem SID: 164310594
• PubChem CID: 42945422

CALCULATED PROPERTIES

• Acid pKa: 3.595339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63164306
• LogD (pH = 7.4): -0.8131637
• Log P: 2.5314965
• Molar Refractivity: 84.2246 cm^3
• Polarizability: 32.20435 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.963

Product Information

• Purity: 95%