4,6-Diamino-2-bromo-3-pyridinecarbonitrile

HCID 170668

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Basic information

CAS: 42530-03-0
Standard SMILES: N#Cc1c(N)cc(N)nc1Br
InChIKey: NKXPRYBNUGINBZ-UHFFFAOYSA-N
Molecular formula: C6H5BrN4
Average molar mass: 213.03 g/mol
Monoisotopic mass: 211.96975826

Overview

structure given in first source

Names & identifiers

Preferred name: 4,6-Diamino-2-bromo-3-pyridinecarbonitrile
IUPAC: 4,6-diamino-2-bromopyridine-3-carbonitrile
English name: 4,6-diamino-2-bromonicotinonitrile
Molecular formula: C6H5BrN4
Molecular weight: 213.03

Names & synonyms

42530-03-02,4-Diamino-5-cyano-6-bromopyridineQL92EDE6QN4,6-Diamino-2-bromo-3-pyridinecarbonitrileDTXSID001953244,6-diamino-3-cyano-2-bromopyridineRefChem:4431552,4-DCBPDTXCID10117815255-872-74,6-Diamino-2-bromonicotinonitrile4,6-diamino-2-bromopyridine-3-carbonitrile

Show more names

2-Bromo-3-cyano-4,6-diaminopyridine3-Pyridinecarbonitrile, 4,6-diamino-2-bromo-

MFCD066618482-bromo-3-cyano-4,6-diamino-pyridineEINECS 255-872-74,6-Diamino-2-bromo-nicotinonitrileSCHEMBL11453682-bromo-4,6-diaminonicotinonitrileSBA53003EBC-12351

Database identifiers

CAS: 42530-03-0
PubChem CID: 170668
DTXSID: DTXSID00195324
UNII: QL92EDE6QN
EC Number: 255-872-7
Nikkaji: J309.942C

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 88.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 186

Physicochemical properties

Boiling point: 503.5 · 503.5±50.0 °C(Predicted)
Density: 1.88 · 1.88±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 2.11 · 2.11±0.48(Predicted)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 332 · H332-H335-H315-H318-H302-H312
Precautionary statements: 261 · P261-P271-P304+P340-P312-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P280-P305+P351+P338-P310
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
hazard_class: IRRITANT
Hazard statements: H332-H335-H315-H318-H302-H312
Precautionary statements: P261-P271-P304+P340-P312-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P280-P305+P351+P338-P310