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

• ChemBase ID: 18916
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1(cnc2c(c1)cc[nH]2)N
• Canonical SMILES: Nc1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C7H7N3/c8-6-3-5-1-2-9-7(5)10-4-6/h1-4H,8H2,(H,9,10)
• InChIKey: PLWBENCHEUFMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridin-5-amine
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-5-amine
• Synonyms: 1H-Pyrrolo[2,3-b]pyridin-5-ylamine; 1H-Pyrrolo[2,3-b]pyridin-5-ylamine; 5-Amino-7-azaindole

Database IDs

• CAS Number: 100960-07-4
• MDL Number: MFCD06659683
• PubChem SID: 160982223
• PubChem CID: 11715187

CALCULATED PROPERTIES

• Acid pKa: 17.009144
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2841575
• LogD (pH = 7.4): 0.39127797
• Log P: 0.39287147
• Molar Refractivity: 39.6406 cm^3
• Polarizability: 15.113146 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-129°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H7N3

DETAILS

Sigma Aldrich - ADE000889

Other Notes
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