4-Bromo-2,6-diaminopyridine

HCID 11435393CAS 329974-09-6

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Basic information

Standard SMILES: Nc1cc(Br)cc(N)n1
InChIKey: KXHPZYVKCDTIHE-UHFFFAOYSA-N
Molecular formula: C5H6BrN3
Average molar mass: 188.03 g/mol
Monoisotopic mass: 186.97450929

Names & identifiers

Preferred name: 4-Bromo-2,6-diaminopyridine
IUPAC: 4-bromopyridine-2,6-diamine
English name: 4-Bromo-2,6-diaminopyridine
Molecular formula: C5H6BrN3
Molecular weight: 188.03

Names & synonyms

4-Bromo-2,6-diaminopyridine329974-09-6DTXSID60465737RefChem:519142DTXCID50416556676-169-54-bromopyridine-2,6-diamineMFCD041153082,6-diamino-4-bromopyridine4-Bromo-pyridine-2,6-diamine2,6-Pyridinediamine, 4-bromo-2.6-diamino-4-bromopyridine

Show more names

4-bromo-2,6-Pyridinediamine4-Bromo-2,6-diaminopyridine ,98%TIANFU CHEM-- 4-Bromo-2,6-diaminopyridinemethyl 2-amino-5-bromo-3,4-difluorobenzoate4-Bromo-2,6-diaminopyridine ISO 9001：2015 REACH

2,6-diamino-4-bromo-pyridineSCHEMBL1181671KXHPZYVKCDTIHE-UHFFFAOYSA-NSBB070305AKOS006346715DS-11023SY009295DB-011295

Database identifiers

CAS: 329974-09-6
PubChem CID: 11435393
DTXSID: DTXSID60465737
EC Number: 676-169-5

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 64.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 88.2

Physicochemical properties

Melting point: 126 °C · 126 °C
Boiling point: 352.7 · 352.7±37.0 °C(Predicted)
Density: 1.818 · 1.818±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: powder
pka: 5.13 · 5.13±0.35(Predicted)
color: White
InChI: InChI=1S/C5H6BrN3/c6-3-1-4(7)9-5(8)2-3/h1-2H,(H4,7,8,9)
InChIKey: KXHPZYVKCDTIHE-UHFFFAOYSA-N
SMILES: C1(N)=NC(N)=CC(Br)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
HazardClass: IRRITANT
HS Code: 29339900 · 29339900

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses4-Bromo-2,6-diaminopyridine is a versatile reactant used in the preparation of a uracil DNA glycosylase which is a DNA repair enzyme with selective recognition of uracil and its derivatives.