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Isoquinoline-d7

CAT: 0572-TRC-I874931-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I874931-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17157-12-9
Synonyms
Isoquinoline-1,3,4,5,6,7,8-d7 (ACI); Isoquinoline-d7 (8CI, 9CI)
Hazard Statement
Harmful if swallowed; UN number: UN2810; Packing Group: III
Purity
>95% (GC)
Smiles
[2H]c1nc([2H])c2c([2H])c([2H])c([2H])c([2H])c2c1[2H]
Molecular Formula
C9 D7 N
Molecular Weight
136.2
InChI
InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/i1D,2D,3D,4D,5D,6D,7D
Additionnal Information
IUPAC name: 1,3,4,5,6,7,8-heptadeuterioisoquinoline
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Isoquinoline-D7
CAS Number17157-12-9
PubChem CID12208317
IUPAC Name1,3,4,5,6,7,8-heptadeuterioisoquinoline
Molecular FormulaC9H7N
Molecular Weight136.20
XLogP2.1
Topological Polar Surface Area12.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity111
SMILES
[2H]C1=C(C(=C2C(=NC(=C(C2=C1[2H])[2H])[2H])[2H])[2H])[2H]
InChI
InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/i1D,2D,3D,4D,5D,6D,7D
InChIKey
AWJUIBRHMBBTKR-GSNKEKJESA-N
Chemical Structure
2D Structure
2D structure of Isoquinoline-D7
CAS: 17157-12-9
CID: 12208317
Formula: C9H7N
MW: 136.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight136.20
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass136.101786449
Monoisotopic Mass136.101786449
Topological Polar Surface Area12.9 Ų
Heavy Atom Count10
Formal Charge0
Complexity111
Isotope Atom Count7
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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