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

• ChemBase ID: 77781
• Molecular Formular: C7H9Cl2N3
• Molecular Mass: 206.07246
• Monoisotopic Mass: 205.01735266
• SMILES: n1c2c(ccc1N)cc[nH]2.Cl.Cl
• Canonical SMILES: Nc1ccc2c(n1)[nH]cc2.Cl.Cl
• InChI: InChI=1S/C7H7N3.2ClH/c8-6-2-1-5-3-4-9-7(5)10-6;;/h1-4H,(H3,8,9,10);2*1H
• InChIKey: PXZDBOQMBYQRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridin-6-amine dihydrochloride
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-6-amine dihydrochloride
• Synonyms: 6-Amino-7-azaindole dihydrochloride; 6-Amino-1H-pyrrolo[2,3-b]pyridine dihydrochloride

Database IDs

• PubChem SID: 162104332
• PubChem CID: 44118653

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