tert-butyl 6-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-1-carboxylate

• ChemBase ID: 248314
• Molecular Formular: C13H22N2O2
• Molecular Mass: 238.32598
• Monoisotopic Mass: 238.16812795
• SMILES: N1(C2=C(CC1)CCN(C2)C)C(=O)OC(C)(C)C
• Canonical SMILES: CN1CCC2=C(C1)N(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-8-6-10-5-7-14(4)9-11(10)15/h5-9H2,1-4H3
• InChIKey: GQKUPKSFFHURLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 6-methyl-2H,3H,4H,5H,7H-pyrrolo[2,3-c]pyridine-1-carboxylate
• Synonyms: tert-butyl 6-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-1-carboxylate

Database IDs

• PubChem SID: 164304224
• PubChem CID: 71758445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1001163
• LogD (pH = 7.4): 0.58316714
• Log P: 1.0120955
• Molar Refractivity: 68.9626 cm^3
• Polarizability: 26.402456 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.247

Product Information

• Purity: 95%