{5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridin-6-yl}methanol

• ChemBase ID: 65686
• Molecular Formular: C8H6ClIN2O
• Molecular Mass: 308.50351
• Monoisotopic Mass: 307.9213385
• SMILES: c1(c(nc2c(c1)c(c[nH]2)I)CO)Cl
• Canonical SMILES: OCc1nc2[nH]cc(c2cc1Cl)I
• InChI: InChI=1S/C8H6ClIN2O/c9-5-1-4-6(10)2-11-8(4)12-7(5)3-13/h1-2,13H,3H2,(H,11,12)
• InChIKey: TUEZVWHQTVVJNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridin-6-yl}methanol
• IUPAC Traditional name: {5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridin-6-yl}methanol
• Synonyms: (5-Chloro-3-iodo-1H-pyrrolo[2,3-b]pyridin-6-yl)methanol

Database IDs

• MDL Number: MFCD20487113
• PubChem SID: 162031425
• PubChem CID: 71299161

CALCULATED PROPERTIES

• Acid pKa: 13.643466
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.068879
• LogD (pH = 7.4): 2.0689082
• Log P: 2.0689087
• Molar Refractivity: 59.4012 cm^3
• Polarizability: 23.609493 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false