5-chloro-6-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 65676
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: c1(c(nc2c(c1)cc[nH]2)C(OC)OC)Cl
• Canonical SMILES: COC(c1nc2[nH]ccc2cc1Cl)OC
• InChI: InChI=1S/C10H11ClN2O2/c1-14-10(15-2)8-7(11)5-6-3-4-12-9(6)13-8/h3-5,10H,1-2H3,(H,12,13)
• InChIKey: DQPMVEWAIWMTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-chloro-6-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Chloro-6-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• MDL Number: MFCD20487081
• PubChem SID: 162031415
• PubChem CID: 71299153

CALCULATED PROPERTIES

• Acid pKa: 15.195038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1374748
• LogD (pH = 7.4): 2.1374774
• Log P: 2.1374776
• Molar Refractivity: 56.7395 cm^3
• Polarizability: 22.780624 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false