{5-chloro-6-iodo-1H-pyrrolo[2,3-b]pyridin-4-yl}methanol

• ChemBase ID: 65689
• Molecular Formular: C8H6ClIN2O
• Molecular Mass: 308.50351
• Monoisotopic Mass: 307.9213385
• SMILES: c1(c(nc2c(c1CO)cc[nH]2)I)Cl
• Canonical SMILES: OCc1c(Cl)c(I)nc2c1cc[nH]2
• InChI: InChI=1S/C8H6ClIN2O/c9-6-5(3-13)4-1-2-11-8(4)12-7(6)10/h1-2,13H,3H2,(H,11,12)
• InChIKey: DQWLHKSCQUASNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-chloro-6-iodo-1H-pyrrolo[2,3-b]pyridin-4-yl}methanol
• IUPAC Traditional name: {5-chloro-6-iodo-1H-pyrrolo[2,3-b]pyridin-4-yl}methanol
• Synonyms: (5-Chloro-6-iodo-1H-pyrrolo[2,3-b]pyridin-4-yl)methanol

Database IDs

• MDL Number: MFCD20487132
• PubChem SID: 162031428
• PubChem CID: 71299163

CALCULATED PROPERTIES

• Acid pKa: 14.480427
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0200243
• LogD (pH = 7.4): 2.0200243
• Log P: 2.0200245
• Molar Refractivity: 59.6315 cm^3
• Polarizability: 23.699545 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