2-{1H-pyrrolo[3,2-b]pyridin-3-yl}ethan-1-amine dihydrochloride

• ChemBase ID: 293221
• Molecular Formular: C9H13Cl2N3
• Molecular Mass: 234.12562
• Monoisotopic Mass: 233.04865279
• SMILES: NCCc1c[nH]c2cccnc12.Cl.Cl
• Canonical SMILES: NCCc1c[nH]c2c1nccc2.Cl.Cl
• InChI: InChI=1S/C9H11N3.2ClH/c10-4-3-7-6-12-8-2-1-5-11-9(7)8;;/h1-2,5-6,12H,3-4,10H2;2*1H
• InChIKey: RAQGXXRFNJEAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H-pyrrolo[3,2-b]pyridin-3-yl}ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-{1H-pyrrolo[3,2-b]pyridin-3-yl}ethanamine dihydrochloride
• Synonyms: 2-(1H-Pyrrolo[3,2-b]pyridin-3-yl)ethanamine dihydrochloride

Database IDs

• CAS Number: 27311-25-7
• PubChem SID: 180678752
• PubChem CID: 71607292

CALCULATED PROPERTIES

• Acid pKa: 15.245186
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3489888
• LogD (pH = 7.4): -1.5438684
• Log P: 0.65461534
• Molar Refractivity: 47.844 cm^3
• Polarizability: 19.834457 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%