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

• ChemBase ID: 64557
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c12c(c(cc(n1)Cl)N)cc[nH]2
• Canonical SMILES: Clc1cc(N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C7H6ClN3/c8-6-3-5(9)4-1-2-10-7(4)11-6/h1-3H,(H3,9,10,11)
• InChIKey: IKFOABTXBHOTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H-pyrrolo[2,3-b]pyridin-4-amine
• IUPAC Traditional name: 6-chloro-1H-pyrrolo[2,3-b]pyridin-4-amine
• Synonyms: 6-Chloro-1H-pyrrolo[2,3-b]pyridin-4-amine; 4-Amino-6-chloro-7-azaindole; 4-Amino-6-chloro-1H-pyrrolo[2,3-b]pyridine; 6-Chloro-1H-pyrrolo[2,3-b]pyridin-4-amine

Database IDs

• CAS Number: 1000340-80-6
• MDL Number: MFCD09880161
• PubChem SID: 162030296
• PubChem CID: 24729597

CALCULATED PROPERTIES

• Acid pKa: 14.671488
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1849108
• LogD (pH = 7.4): 1.2166721
• Log P: 1.2170933
• Molar Refractivity: 45.5067 cm^3
• Polarizability: 17.043287 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%