2-aminopyridine-3-carbonitrile

• ChemBase ID: 15243
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1ccc(c(n1)N)C#N
• Canonical SMILES: N#Cc1cccnc1N
• InChI: InChI=1S/C6H5N3/c7-4-5-2-1-3-9-6(5)8/h1-3H,(H2,8,9)
• InChIKey: YYXDQRRDNPRJFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyridine-3-carbonitrile
• IUPAC Traditional name: 2-aminopyridine-3-carbonitrile
• Synonyms: 2-Amino-3-cyanopyridine; 2-Aminonicotinonitrile; 3-Cyano-2-pyridinamine; 2-Amino-3-cyanopyridine; 2-Amino-3-cyanopyridine; 3-Cyanopyridin-2-amine; 2-Aminonicotinonitrile; 2-Amino-pyridine-3-carbonitrile; 2-Amino-3-pyridinecarbonitrile; 2-氨基-3-氰基吡啶; 2-氨基-3-氰基吡啶; 2-氨基-3-吡啶甲腈

Database IDs

• CAS Number: 24517-64-4
• MDL Number: MFCD00128867
• Beilstein Number: 115612
• PubChem SID: 160978550
• PubChem CID: 818259

CALCULATED PROPERTIES

• Acid pKa: 19.648396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37500995
• LogD (pH = 7.4): 0.37717348
• Log P: 0.37720114
• Molar Refractivity: 34.6366 cm^3
• Polarizability: 12.403773 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136 °C; 132-136°C; 133 - 135°C; 133-135°C; 133-135°C
• Hydrophobicity(logP): -0.186

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2811; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-41; 24/25-36
• Safety Statements: 26; 26-36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H319; H302-H318
• GHS Precautionary statements: P280F-P305+P351+P338-P309-P310; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C5H3NNH2CN

DETAILS

Sigma Aldrich - 697133

Packaging
1, 5 g in glass bottle