4-Bromo-7-methoxyisoquinoline

CAT: 0926-IWC65954-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-IWC65954-01Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1783659-54-0

MDL Number

MFCD32670659

Smiles

CC1=CC (=C (C=C1) F) C2=CC (=CN=C2) C (=O) O

Molecular Formula

C10H8BrNO

Molecular Weight

238.08 g/mol

Controlled

Chemical Information

4-Bromo-7-methoxyisoquinoline

CAS Number	1783659-54-0
PubChem CID	84727678
IUPAC Name	4-bromo-7-methoxyisoquinoline
Molecular Formula	C10H8BrNO
Molecular Weight	238.08
XLogP	2.8
Topological Polar Surface Area	22.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	176

SMILES

COC1=CC2=CN=CC(=C2C=C1)Br

InChI

InChI=1S/C10H8BrNO/c1-13-8-2-3-9-7(4-8)5-12-6-10(9)11/h2-6H,1H3

InChIKey

YPXONQWWTCCUQT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1783659-54-0

CID: 84727678

Formula: C10H8BrNO

MW: 238.08

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	238.08
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	236.97893
Monoisotopic Mass	236.97893
Topological Polar Surface Area	22.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	176
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

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