1-benzyl-1H-pyrrolo[2,3-c]pyridine hydrochloride

• ChemBase ID: 275269
• Molecular Formular: C14H13ClN2
• Molecular Mass: 244.71942
• Monoisotopic Mass: 244.07672611
• SMILES: n1(ccc2c1cncc2)Cc1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)Cn1ccc2c1cncc2.Cl
• InChI: InChI=1S/C14H12N2.ClH/c1-2-4-12(5-3-1)11-16-9-7-13-6-8-15-10-14(13)16;/h1-10H,11H2;1H
• InChIKey: RSNYARAKIMRCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrrolo[2,3-c]pyridine hydrochloride
• IUPAC Traditional name: 1-benzylpyrrolo[2,3-c]pyridine hydrochloride
• Synonyms: 1-benzyl-1H-pyrrolo[2,3-c]pyridine hydrochloride

Database IDs

• MDL Number: MFCD18917308
• PubChem SID: 164331179
• PubChem CID: 54593608

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5253417
• LogD (pH = 7.4): 2.7970831
• Log P: 2.8024845
• Molar Refractivity: 64.4969 cm^3
• Polarizability: 26.114883 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 2.821

Product Information

• Purity: 95%