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

• ChemBase ID: 54449
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: c1(cnc2c(c1C(OC)OC)cc[nH]2)Cl
• Canonical SMILES: COC(c1c(Cl)cnc2c1cc[nH]2)OC
• InChI: InChI=1S/C10H11ClN2O2/c1-14-10(15-2)8-6-3-4-12-9(6)13-5-7(8)11/h3-5,10H,1-2H3,(H,12,13)
• InChIKey: WVGJKUQSSTUXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-chloro-4-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Chloro-4-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine; 5-Chloro-4-(dimethoxymethyl)-1H-pyrrolo-[2,3-b]pyridine; 5-Chloro-4-(dimethoxymethyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1261365-92-7
• MDL Number: MFCD18374129
• PubChem SID: 162059212
• PubChem CID: 50989168

CALCULATED PROPERTIES

• Acid pKa: 14.627782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9803501
• LogD (pH = 7.4): 1.9805192
• Log P: 1.9805214
• Molar Refractivity: 57.0932 cm^3
• Polarizability: 22.780813 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): C10H11ClN2O2

DETAILS

Sigma Aldrich - ADE001073

Other Notes
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