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

• ChemBase ID: 248186
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1(C(=O)OC(C)(C)C)ccc2c1cncc2
• Canonical SMILES: O=C(n1ccc2c1cncc2)OC(C)(C)C
• InChI: InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-7-5-9-4-6-13-8-10(9)14/h4-8H,1-3H3
• InChIKey: VDJQDKIUIIFWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20277909
• PubChem SID: 164304096
• PubChem CID: 22646996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8093218
• LogD (pH = 7.4): 1.8468894
• Log P: 1.8473953
• Molar Refractivity: 59.6871 cm^3
• Polarizability: 24.59599 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.508

Product Information

• Purity: 95%