1-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine

• ChemBase ID: 63423
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: c12n(C)ccc1cc(N)cn2
• Canonical SMILES: Nc1cnc2c(c1)ccn2C
• InChI: InChI=1S/C8H9N3/c1-11-3-2-6-4-7(9)5-10-8(6)11/h2-5H,9H2,1H3
• InChIKey: MPOYMIHLKYRVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrrolo[2,3-b]pyridin-5-amine
• IUPAC Traditional name: 1-methylpyrrolo[2,3-b]pyridin-5-amine
• Synonyms: 1-Methylpyrrolo[2,3-b]pyridin-5-amine

Database IDs

• CAS Number: 883986-76-3
• MDL Number: MFCD12923911
• PubChem SID: 162029162
• PubChem CID: 55289820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5368624
• LogD (pH = 7.4): 0.6154274
• Log P: 0.6165475
• Molar Refractivity: 44.5373 cm^3
• Polarizability: 16.875565 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%