4-Bromo-1-hydroxyisoquinoline

CAT: 0127-OR17550-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR17550-01Size:1 g

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CAS Number

3951-95-9

Synonyms

4-Bromoisoquinolin-1-ol, 4-Bromoisoquinolin-1 (2H) -one

MDL Number

MFCD00234485

Purity

=95%

Smiles

Oc1ncc(Br)c2ccccc12

Storage Conditions

Store at 2-8°C

Chemical Information

4-Bromo-1-hydroxyisoquinoline

CAS Number	3951-95-9
PubChem CID	319772
IUPAC Name	4-bromo-2H-isoquinolin-1-one
Molecular Formula	C9H6BrNO
Molecular Weight	224.05
XLogP	1.7
Topological Polar Surface Area	29.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	237

SMILES

C1=CC=C2C(=C1)C(=CNC2=O)Br

InChI

InChI=1S/C9H6BrNO/c10-8-5-11-9(12)7-4-2-1-3-6(7)8/h1-5H,(H,11,12)

InChIKey

ZOPUFLIYIMVOGZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3951-95-9

CID: 319772

Formula: C9H6BrNO

MW: 224.05

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	224.05
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	222.96328
Monoisotopic Mass	222.96328
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	237
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR300126-01	8-Bromo-1-hydroxyisoquinoline
OR300047-01	7-Bromo-1-hydroxyisoquinoline
OR42117-01	6-Bromo-3-hydroxyisoquinoline
OR61534	1-Chloro-4-hydroxyisoquinoline
OR48080-01	4-Hydroxyisoquinoline
OR300065-01	5-Bromo-3-hydroxyisoquinoline
OR42115	7-Bromo-3-hydroxyisoquinoline
OR42113-01	8-Bromo-3-hydroxyisoquinoline
OR315042-01	1-Hydroxyisoquinoline
OR1057945-01	Methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate

Catalog	Name
266247-01	4-Bromo-1-hydroxyisoquinoline
232909-01	4-Bromo-1-hydroxyisoquinoline ≥96% (HPLC)
sc-268353	7-Bromo-1-hydroxyisoquinoline
61532966	4-Hydroxyisoquinoline
438064-01	6-Bromo-3-hydroxyisoquinoline
sc-475455	8-Bromo-3-hydroxyisoquinoline
sc-224614	1-Chloro-4-hydroxyisoquinoline
439466-01	7-Bromo-3-hydroxyisoquinoline
sc-220469	1-Hydroxyisoquinoline
234978-01	8-Bromo-3-hydroxyisoquinoline ≥95% (HPLC)