tert-butyl 1H,2H,3H-pyrrolo[3,2-c]pyridine-1-carboxylate

• ChemBase ID: 288636
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: O=C(N1CCc2c1ccnc2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c1ccnc2)OC(C)(C)C
• InChI: InChI=1S/C12H16N2O2/c1-12(2,3)16-11(15)14-7-5-9-8-13-6-4-10(9)14/h4,6,8H,5,7H2,1-3H3
• InChIKey: UYVCYBCSPBEFJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1H,2H,3H-pyrrolo[3,2-c]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2H,3H-pyrrolo[3,2-c]pyridine-1-carboxylate
• Synonyms: tert-Butyl 2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-1-carboxylate

Database IDs

• CAS Number: 219834-81-8
• MDL Number: MFCD16037222
• PubChem SID: 180674167
• PubChem CID: 11020412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5245333
• LogD (pH = 7.4): 1.5698714
• Log P: 1.5704892
• Molar Refractivity: 60.6188 cm^3
• Polarizability: 23.480967 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%