1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 70879
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c12c(ccc(n1)N)cc[nH]2
• Canonical SMILES: Nc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C7H7N3/c8-6-2-1-5-3-4-9-7(5)10-6/h1-4H,(H3,8,9,10)
• InChIKey: OHPOAAFCWFZVPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 1H-Pyrrolo[2,3-b]pyridin-6-amine

Database IDs

• CAS Number: 145901-11-7
• MDL Number: MFCD08272224
• PubChem SID: 162036587
• PubChem CID: 10419227

CALCULATED PROPERTIES

• Acid pKa: 15.513717
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.17034584
• LogD (pH = 7.4): 0.95301026
• Log P: 0.987329
• Molar Refractivity: 39.9541 cm^3
• Polarizability: 15.113987 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%