1H-pyrrolo[2,3-b]pyridin-4-amine; acetic acid

• ChemBase ID: 70759
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c12c(c(ccn1)N)cc[nH]2.C(=O)(C)O
• Canonical SMILES: Nc1ccnc2c1cc[nH]2.CC(=O)O
• InChI: InChI=1S/C7H7N3.C2H4O2/c8-6-2-4-10-7-5(6)1-3-9-7;1-2(3)4/h1-4H,(H3,8,9,10);1H3,(H,3,4)
• InChIKey: DQXDMLNTPZMDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridin-4-amine; acetic acid
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-4-amine; acetic acid
• Synonyms: 4-Amino-1H-pyrrolo[2,3-b]pyridine acetate; 1H-Pyrrolo[2,3-b]pyridin-4-amine acetate

Database IDs

• CAS Number: 1373253-21-4
• MDL Number: MFCD21608681
• PubChem SID: 162103497
• PubChem CID: 56965774

CALCULATED PROPERTIES

• Acid pKa: 14.939359
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6706421
• LogD (pH = 7.4): -0.2543336
• Log P: 0.39287147
• Molar Refractivity: 39.6406 cm^3
• Polarizability: 15.113974 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

• Purity: 95+%