tert-butyl 1-(aminomethyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate

• ChemBase ID: 116499
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: N1(C(=O)OC(C)(C)C)C(c2n(ccc2)CC1)CN
• Canonical SMILES: NCC1N(CCn2c1ccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-7-15-6-4-5-10(15)11(16)9-14/h4-6,11H,7-9,14H2,1-3H3
• InChIKey: GPQLUDBXKMUJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-(aminomethyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• IUPAC Traditional name: tert-butyl 1-(aminomethyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• Synonyms: tert-Butyl 1-(aminomethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate

Database IDs

• MDL Number: MFCD16653035
• PubChem SID: 162101935
• PubChem CID: 45496483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7194026
• LogD (pH = 7.4): -0.28666568
• Log P: 1.1296073
• Molar Refractivity: 69.4851 cm^3
• Polarizability: 27.307575 Å^3
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.163

Product Information

• Purity: 95+%