5-chloro-1H-pyrrolo[2,3-b]pyridin-4-amine

• ChemBase ID: 29741
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c1(cnc2c(c1N)cc[nH]2)Cl
• Canonical SMILES: Clc1cnc2c(c1N)cc[nH]2
• InChI: InChI=1S/C7H6ClN3/c8-5-3-11-7-4(6(5)9)1-2-10-7/h1-3H,(H3,9,10,11)
• InChIKey: RTDLKNOVHGITIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-pyrrolo[2,3-b]pyridin-4-amine
• IUPAC Traditional name: 5-chloro-1H-pyrrolo[2,3-b]pyridin-4-amine
• Synonyms: 5-Chloro-1H-pyrrolo[2,3-b]pyridin-4-amine; 5-Chloro-1H-pyrrolo[2,3-b]pyridin-4-amine

Database IDs

• CAS Number: 1040683-00-8
• MDL Number: MFCD10574984
• PubChem SID: 160993048
• PubChem CID: 26076451

CALCULATED PROPERTIES

• Acid pKa: 14.556324
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.339861
• LogD (pH = 7.4): 0.96927583
• Log P: 0.9969162
• Molar Refractivity: 44.4454 cm^3
• Polarizability: 16.988855 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H6ClN3

DETAILS

Sigma Aldrich - ADE001007

Other Notes
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