N-(pyridin-2-yl)formamide

• ChemBase ID: 139257
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: c1ccnc(c1)NC=O
• Canonical SMILES: O=CNc1ccccn1
• InChI: InChI=1S/C6H6N2O/c9-5-8-6-3-1-2-4-7-6/h1-5H,(H,7,8,9)
• InChIKey: NOCSAAHHSOQRCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-yl)formamide
• IUPAC Traditional name: N-(pyridin-2-yl)formamide
• Synonyms: 2-(Formylamino)pyridine; N-(2-Pyridyl)formamide; 2-(甲酰氨基)吡啶; N-(2-吡啶基)甲酰胺

Database IDs

• CAS Number: 34813-97-3
• MDL Number: MFCD00043008
• Beilstein Number: 109699
• PubChem SID: 162233505; 24871336
• PubChem CID: 3781604

CALCULATED PROPERTIES

• Acid pKa: 12.462083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5232194
• LogD (pH = 7.4): 0.5388356
• Log P: 0.5390426
• Molar Refractivity: 34.5871 cm^3
• Polarizability: 12.478756 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 69-71 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C6H6N2O

DETAILS

Sigma Aldrich - 47715

Other Notes
Building block for preparing 2-alkylaminopyridines1; 2-(N-Formylmethylamino)pyridine2