methyl 2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate

• ChemBase ID: 288493
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: O=C(OC)Cc1c[nH]c2ncccc12
• Canonical SMILES: COC(=O)Cc1c[nH]c2c1cccn2
• InChI: InChI=1S/C10H10N2O2/c1-14-9(13)5-7-6-12-10-8(7)3-2-4-11-10/h2-4,6H,5H2,1H3,(H,11,12)
• InChIKey: BWLDWKHDOPUYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
• IUPAC Traditional name: methyl 2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
• Synonyms: Methyl 2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetate

Database IDs

• CAS Number: 169030-84-6
• PubChem SID: 180674024
• PubChem CID: 25067325

CALCULATED PROPERTIES

• Acid pKa: 14.243394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9851506
• LogD (pH = 7.4): 1.0051771
• Log P: 1.0054398
• Molar Refractivity: 51.0169 cm^3
• Polarizability: 20.26077 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%