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

• ChemBase ID: 44944
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1cnc2c(c1C(OC)OC)cc[nH]2
• Canonical SMILES: COC(c1ccnc2c1cc[nH]2)OC
• InChI: InChI=1S/C10H12N2O2/c1-13-10(14-2)8-4-6-12-9-7(8)3-5-11-9/h3-6,10H,1-2H3,(H,11,12)
• InChIKey: DTEKUQUCTNGSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-(Dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine; 4-(Dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1186311-04-5
• MDL Number: MFCD12922780
• PubChem SID: 162049707
• PubChem CID: 46737905

CALCULATED PROPERTIES

• Acid pKa: 14.953349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3579522
• LogD (pH = 7.4): 1.3762376
• Log P: 1.3764768
• Molar Refractivity: 52.2884 cm^3
• Polarizability: 20.874666 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 - ADE001026

Other Notes
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