1H-pyrrolo[2,3-b]pyridin-4-amine

• ChemBase ID: 23860
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1cnc2c(c1N)cc[nH]2
• Canonical SMILES: Nc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C7H7N3/c8-6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H3,8,9,10)
• InChIKey: RCWISWVYKNLXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridin-4-amine
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-4-amine
• Synonyms: 1H-Pyrrolo[2,3-b]pyridin-4-amine; 4-Amino-1H-pyrrolo[2,3-b]pyridine; 1H-Pyrrolo[2,3-b]pyridin-4-amine

Database IDs

• CAS Number: 74420-00-1
• MDL Number: MFCD07778366
• PubChem SID: 160987167
• PubChem CID: 639249

CALCULATED PROPERTIES

• Acid pKa: 14.939359
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6706421
• LogD (pH = 7.4): -0.2543336
• Log P: 0.39287147
• Molar Refractivity: 39.6406 cm^3
• Polarizability: 15.113974 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+%
• Empirical Formula (Hill Notation): C7H7N3

DETAILS

Sigma Aldrich - ADE000973

Other Notes
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