5-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine hydrochloride

• ChemBase ID: 22302
• Molecular Formular: C8H8Cl2N2
• Molecular Mass: 203.06852
• Monoisotopic Mass: 202.00645363
• SMILES: c12c(cc(cn1)CCl)cc[nH]2.Cl
• Canonical SMILES: ClCc1cc2cc[nH]c2nc1.Cl
• InChI: InChI=1S/C8H7ClN2.ClH/c9-4-6-3-7-1-2-10-8(7)11-5-6;/h1-3,5H,4H2,(H,10,11);1H
• InChIKey: CDUSDQWROLIRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine hydrochloride
• IUPAC Traditional name: 5-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine hydrochloride
• Synonyms: 5-Chloromethyl-1H-pyrrolo[2,3-b]pyridine hydrochloride; 5-Chloromethyl-1H-pyrrolo[2,3-b]pyridine hydrochloride

Database IDs

• CAS Number: 900514-05-8
• MDL Number: MFCD08457787
• PubChem SID: 160985609
• PubChem CID: 24229215

CALCULATED PROPERTIES

• Acid pKa: 15.557851
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7893429
• LogD (pH = 7.4): 1.8087848
• Log P: 1.8090395
• Molar Refractivity: 44.8071 cm^3
• Polarizability: 17.62601 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H8Cl2N2

DETAILS

Sigma Aldrich - ADE000894

Other Notes
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