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

• ChemBase ID: 23850
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1(cnc2c(c1)[nH]cc2)C(OC)OC
• Canonical SMILES: COC(c1cnc2c(c1)[nH]cc2)OC
• InChI: InChI=1S/C10H12N2O2/c1-13-10(14-2)7-5-9-8(12-6-7)3-4-11-9/h3-6,10-11H,1-2H3
• InChIKey: CMPMAKMKOVYMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015609-43-4
• MDL Number: MFCD09859115
• PubChem SID: 160987157
• PubChem CID: 24229265

CALCULATED PROPERTIES

• Acid pKa: 14.207466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3765022
• LogD (pH = 7.4): 1.3946284
• Log P: 1.394865
• Molar Refractivity: 51.9638 cm^3
• Polarizability: 21.548426 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

Product Information

• Empirical Formula (Hill Notation): C10H12N2O2

DETAILS

Sigma Aldrich - ADE000962

Other Notes
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