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1-Chloro-5-methylisoquinoline

CAT: 0926-ZAA18879-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-ZAA18879-01Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
24188-79-2
MDL Number
MFCD11226914
Smiles
CC1=C2C=CN=C (C2=CC=C1) Cl
Molecular Formula
C10H8ClN
Molecular Weight
177.63 g/mol
Controlled
No

Chemical Information

1-Chloro-5-methylisoquinoline
CAS Number24188-79-2
PubChem CID640957
IUPAC Name1-chloro-5-methylisoquinoline
Molecular FormulaC10H8ClN
Molecular Weight177.63
XLogP3.4
Topological Polar Surface Area12.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity160
SMILES
CC1=C2C=CN=C(C2=CC=C1)Cl
InChI
InChI=1S/C10H8ClN/c1-7-3-2-4-9-8(7)5-6-12-10(9)11/h2-6H,1H3
InChIKey
DPAPEFZCOKWLDM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Chloro-5-methylisoquinoline
CAS: 24188-79-2
CID: 640957
Formula: C10H8ClN
MW: 177.63
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.63
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass177.0345270
Monoisotopic Mass177.0345270
Topological Polar Surface Area12.9 Ų
Heavy Atom Count12
Formal Charge0
Complexity160
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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