1-acetyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

• ChemBase ID: 141099
• Molecular Formular: C10H7N3O
• Molecular Mass: 185.18208
• Monoisotopic Mass: 185.05891186
• SMILES: CC(=O)n1cc(c2c1nccc2)C#N
• Canonical SMILES: N#Cc1cn(c2c1cccn2)C(=O)C
• InChI: InChI=1S/C10H7N3O/c1-7(14)13-6-8(5-11)9-3-2-4-12-10(9)13/h2-4,6H,1H3
• InChIKey: NPAWPECQIJLNCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 1-acetylpyrrolo[2,3-b]pyridine-3-carbonitrile
• Synonyms: 1-Acetyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile; 1-Acetyl-3-cyano-7-azaindole; 1-Acetyl-7-azaindole-3-carbonitrile; 1-乙酰基-3-氰基-7-氮杂吲哚; 1-乙酰基-7-氮杂吲哚-3-甲腈

Database IDs

• CAS Number: 860362-11-4
• MDL Number: MFCD10000910
• PubChem SID: 162235334
• PubChem CID: 49759015

CALCULATED PROPERTIES

• Acid pKa: 19.809187
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3977024
• LogD (pH = 7.4): 0.39770272
• Log P: 0.39770272
• Molar Refractivity: 49.9321 cm^3
• Polarizability: 19.546585 Å^3
• Polar Surface Area: 58.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-169 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H318-H332-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H7N3O

DETAILS

Sigma Aldrich - 696293

Packaging
1 g in glass bottle