1-(propan-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 17041
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: c12n(ccc2)CCNC1C(C)C
• Canonical SMILES: CC(C1NCCn2c1ccc2)C
• InChI: InChI=1S/C10H16N2/c1-8(2)10-9-4-3-6-12(9)7-5-11-10/h3-4,6,8,10-11H,5,7H2,1-2H3
• InChIKey: IXSCLQGZEVLNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-isopropyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 1-Isopropyl-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazine

Database IDs

• MDL Number: MFCD07186376
• PubChem SID: 160980348
• PubChem CID: 3159238

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0106024
• LogD (pH = 7.4): 0.6090464
• Log P: 1.8877013
• Molar Refractivity: 50.2844 cm^3
• Polarizability: 19.814713 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false