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

• ChemBase ID: 23853
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: c1(cnc2c(c1)[nH]cc2)N
• Canonical SMILES: Nc1cnc2c(c1)[nH]cc2
• InChI: InChI=1S/C7H7N3/c8-5-3-7-6(10-4-5)1-2-9-7/h1-4,9H,8H2
• InChIKey: ZURXBXYCBASGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-b]pyridin-6-amine
• IUPAC Traditional name: 1H-pyrrolo[3,2-b]pyridin-6-amine
• Synonyms: 1H-Pyrrolo[3,2-b]pyridin-6-amine; 1H-Pyrrolo[3,2-b]pyridin-6-amine

Database IDs

• CAS Number: 1015609-67-2
• MDL Number: MFCD09859118
• PubChem SID: 160987160
• PubChem CID: 24229268

CALCULATED PROPERTIES

• Acid pKa: 14.211567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.22454713
• LogD (pH = 7.4): 0.4082571
• Log P: 0.41125974
• Molar Refractivity: 39.316 cm^3
• Polarizability: 15.811739 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): C7H7N3

DETAILS

Sigma Aldrich - ADE000966

Other Notes
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