2-(2-Amino-5-bromobenzoyl)pyridine

HCID 73807CAS 1563-56-0

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Basic information

Standard SMILES: Nc1ccc(Br)cc1C(=O)c1ccccn1
InChIKey: KHVZPFKJBLTYCC-UHFFFAOYSA-N
Molecular formula: C12H9BrN2O
Average molar mass: 277.12 g/mol
Monoisotopic mass: 275.98982501

Overview

urinary metabolite of bromazepam; structure given in first source

Names & identifiers

Preferred name: 2-(2-Amino-5-bromobenzoyl)pyridine
IUPAC: (2-amino-5-bromophenyl)-pyridin-2-ylmethanone
English name: 2-(2-AMINO-5-BROMOBENZOYL) PYRIDINE
Molecular formula: C12H9BrN2O
Molecular weight: 277.12

Names & synonyms

1563-56-02-(2-Amino-5-bromobenzoyl)pyridine2-amino-5-bromophenyl-2-pyridylmethanoneDTXSID601660709874AL67QQ2-amino-BrPhPMOABBPRefChem:453250DTXCID80885611-(2-amino-5-bromophenyl)-1-(2-pyridyl)methanone216-352-5(2-Amino-5-bromophenyl)(pyridin-2-yl)methanone

Show more names

C2HyBnN2OBromazepam Impurity ATocopherol Impurity 302-(2-AMINO-5-BROMOBENZOYL)2-(2-Ao-5-bromobenzoyl) pyridine2-(5-Bromo-2-aminobenzoyl)pyridine2-(2-AMino-5-BroMobenzoyl) Pyridin2-(2-AMINO-5-BROMOBENZOYL) PYRIDINE

4-bromo-2-(pyridine-2-carbonyl)anilineMethanone, (2-amino-5-bromophenyl)-2-pyridinyl-Bromazepam EP Impurity AMFCD077802832-Amino-5-bromobenzoylpyridine(2-amino-5-bromophenyl)-pyridin-2-ylmethanone2-Amino-5-bromophenyl 2-pyridyl Ketone2-(2-Amino-5-bromobenzoyl)-pyridine

Database identifiers

CAS: 1563-56-0
PubChem CID: 73807
DTXSID: DTXSID60166070
UNII: 9874AL67QQ
EC Number: 216-352-5
Nikkaji: J206.798F

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 56 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 259

Physicochemical properties

Melting point: 98 · 98-100℃
Boiling point: 451 ℃ · 451℃
Density: 1.546 · 1.546
Flash point: 227 ℃ · 227℃
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: DMSO (Slightly), Methanol (Sparingly)
form: Solid
pka: 2.66 · 2.66±0.10(Predicted)
color: Light Yellow to Yellow
InChI: InChI=1S/C12H9BrN2O/c13-8-4-5-10(14)9(7-8)12(16)11-3-1-2-6-15-11/h1-7H,14H2
InChIKey: KHVZPFKJBLTYCC-UHFFFAOYSA-N
SMILES: C(C1=CC(Br)=CC=C1N)(C1=NC=CC=C1)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2933399990 · 2933399990
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (4 of 8) of reports.

Warning

H302 (37.5%): 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)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.