tert-butyl 3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

• ChemBase ID: 51867
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: n1(c2c(c(c1)CO)cccn2)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1cn(c2c1cccn2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16N2O3/c1-13(2,3)18-12(17)15-7-9(8-16)10-5-4-6-14-11(10)15/h4-7,16H,8H2,1-3H3
• InChIKey: XPXXDPUPBVIHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
• Synonyms: tert-Butyl 3-(hydroxymethyl)-1H-pyrrolo[2,3-b]-pyridine-1-carboxylate; tert-butyl 3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

Database IDs

• CAS Number: 144657-67-0
• MDL Number: MFCD11054204
• PubChem SID: 162056630
• PubChem CID: 49758903

CALCULATED PROPERTIES

• Acid pKa: 14.902137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4475021
• LogD (pH = 7.4): 1.4475075
• Log P: 1.4475076
• Molar Refractivity: 66.4556 cm^3
• Polarizability: 26.38789 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%