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

• ChemBase ID: 77724
• Molecular Formular: C7H9Cl2N3
• Molecular Mass: 206.07246
• Monoisotopic Mass: 205.01735266
• SMILES: [nH]1cc(c2c1cccn2)N.Cl.Cl
• Canonical SMILES: Nc1c[nH]c2c1nccc2.Cl.Cl
• InChI: InChI=1S/C7H7N3.2ClH/c8-5-4-10-6-2-1-3-9-7(5)6;;/h1-4,10H,8H2;2*1H
• InChIKey: HYXDRMBOOYKXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127535-39-9
• MDL Number: MFCD16628056
• PubChem SID: 162042593
• PubChem CID: 51341929

CALCULATED PROPERTIES

• Acid pKa: 17.2619
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.40471643
• LogD (pH = 7.4): 0.4111767
• Log P: 0.41125974
• Molar Refractivity: 39.316 cm^3
• Polarizability: 15.816492 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant