5-aminopyridine-2-carbonitrile

• ChemBase ID: 148454
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1cc(ncc1N)C#N
• Canonical SMILES: N#Cc1ccc(cn1)N
• InChI: InChI=1S/C6H5N3/c7-3-6-2-1-5(8)4-9-6/h1-2,4H,8H2
• InChIKey: IFOXWHQFTSCNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminopyridine-2-carbonitrile
• IUPAC Traditional name: 5-aminopyridine-2-carbonitrile
• Synonyms: 5-Amino-2-cyanopyridine; 5-Amino-2-pyridinecarbonitrile; 3-AMINO-6-CYANOPYRIDINE; 5-Aminopicolinonitrile; 5-Aminopicolinonitrile; 5-Aminopyridine-2-carbonitrile; 5-Amino-2-cyanopyridine; 5-氨基-2-氰基吡啶; 5-氨基-2-吡啶甲腈; 5-氨基-2-氰吡啶

Database IDs

• CAS Number: 55338-73-3
• MDL Number: MFCD03093956; MFCD15474830
• PubChem SID: 162242629; 24878365
• PubChem CID: 3871395

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16856697
• LogD (pH = 7.4): 0.16859362
• Log P: 0.16859394
• Molar Refractivity: 33.9511 cm^3
• Polarizability: 12.407271 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152 °C(lit.); 148-152°C

Safety Information

• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 24/25-36
• Safety Statements: 26-36; 26-36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H319; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280F-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C6H5N3

DETAILS

Sigma Aldrich - 538906

Packaging
25, 100 g in glass bottle