{5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl}methanol

• ChemBase ID: 64578
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: [nH]1c(cc2c1cnc(c2)OC)CO
• Canonical SMILES: COc1ncc2c(c1)cc([nH]2)CO
• InChI: InChI=1S/C9H10N2O2/c1-13-9-3-6-2-7(5-12)11-8(6)4-10-9/h2-4,11-12H,5H2,1H3
• InChIKey: TUWFVEZGIMLNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl}methanol
• IUPAC Traditional name: {5-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl}methanol
• Synonyms: (5-Methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanol

Database IDs

• CAS Number: 17288-43-6
• MDL Number: MFCD08448209
• PubChem SID: 162030317
• PubChem CID: 17750420

CALCULATED PROPERTIES

• Acid pKa: 13.798012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44231293
• LogD (pH = 7.4): 0.44375443
• Log P: 0.443773
• Molar Refractivity: 48.4577 cm^3
• Polarizability: 19.619932 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%