3-Aminopyridine-2-carbonitrile

HCID 577015CAS 42242-11-5

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1ncccc1N
InChIKey: KMHCTFSFWQRZTR-UHFFFAOYSA-N
Molecular formula: C6H5N3
Average molar mass: 119.12 g/mol
Monoisotopic mass: 119.04834716

Names & identifiers

Preferred name: 3-Aminopyridine-2-carbonitrile
IUPAC: 3-aminopyridine-2-carbonitrile
English name: 3-Amino-2-pyridinecarbonitrile
Molecular formula: C6H5N3
Molecular weight: 119.12

Names & synonyms

3-aminopyridine-2-carbonitrileRefChem:497792845-472-642242-11-53-Amino-2-pyridinecarbonitrile3-aminopicolinonitrile3-Amino-2-cyanopyridine3-Amino-pyridine-2-carbonitrileMFCD02181031aminocyanopyridine3-Amino-2cyanopyridineSCHEMBL535712

Show more names

2-Cyano-3-aminopyridine3-Aminopyridin-2-carbonitrile2-Pyridinecarbonitrile, 3-amino-3-Amino-2-cyanopyridine, 3-Aminopicolinonitrile3-Amino-2-pyridinecarbonitrile ISO 9001：2015 REACH

DTXSID603419263-Amino-2-pyridinecarbonitrile #AKOS005199047AC-7682CS-W002919PB18562AS-36026SY012209

Database identifiers

CAS: 42242-11-5
PubChem CID: 577015
DTXSID: DTXSID60341926
EC Number: 845-472-6

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 62.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 134

Physicochemical properties

Melting point: 151 °C · 151°C
Boiling point: 368.2 · 368.2±27.0 °C(Predicted)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 0.61 · 0.61±0.10(Predicted)
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C6H5N3/c7-4-6-5(8)2-1-3-9-6/h1-3H,8H2
InChIKey: KMHCTFSFWQRZTR-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=CC=C1N
CAS DataBase Reference: 42242 · 42242-11-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-22
Safety Statements: 26 · 26-36/37/39
RIDADR: 3439 · 3439
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.