Basic information
- CAS
161468-32-2- Standard SMILES
Cc1ncc2ccccc2c1C#N- InChIKey
SZWLGBJCLZDZBY-UHFFFAOYSA-N- Molecular formula
- C11H8N2
- Average molar mass
- 168.19 g/mol
- Monoisotopic mass
- 168.06874826
Overview
3-methyl-4-isoquinolinecarbonitrile is a member of isoquinolines.
Names & identifiers
- Preferred name
- 4-Cyano-3-methylisoquinoline
- IUPAC
- 3-methylisoquinoline-4-carbonitrile
- English name
- 4-CYANO-3-METHYLISOQUINOLINE
- Molecular formula
- C11H8N2
- Molecular weight
- 168.19
Names & synonyms
4-cyano-3-methylisoquinolineDTXSID80274328RefChem:912450DTXCID10225808161468-32-23-methylisoquinoline-4-carbonitrile3-methyl-4-IsoquinolinecarbonitrileMFCD021791993-methyl-4-cyano-isoquinolineorb3134444SCHEMBL1773061SCHEMBL1773062
Show more names
4-Isoquinolinecarbonitrile, 3-methyl-
CHEBI:113554SZWLGBJCLZDZBY-UHFFFAOYSA-NHMS3229D21HSCI1_000275AKOS006277445PD015779DB-395230HY-112330
Database identifiers
- CAS
161468-32-2- PubChem CID
- 1733
- DTXSID
DTXSID80274328- ChEBI
CHEBI:113554- Nikkaji
- J624.568D
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 36.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Boiling point
- 330.9 · 330.9±22.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in DMSO (50mg/ml)
- form
- solid
- pka
- 2.26 · 2.26±0.31(Predicted)
- color
- white
- InChI
- 1S/C11H8N2/c1-8-11(6-12)10-5-3-2-4-9(10)7-13-8/h2-5,7H,1H3
- InChIKey
- SZWLGBJCLZDZBY-UHFFFAOYSA-N
- SMILES
- n1cc2c(c(c1C)C#N)cccc2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- WGK Germany
- 1 · WGK 1
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 1
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses4-Cyano-3-methylisoquinoline is an inhibitor for protein kinase A (PKA) with an IC50 of micromolar level. 4-Cyano-3-methylisoquinoline reverses morphine tolerance in mouse model[1].
Suppliers7 total
VDM Biochemicals0330-2528181 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
山东弗珍化学科技有限公司13146841504 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
吉林中科研伸科技有限公司043180534350 19917294565 · [email protected]
河南威梯希化工科技有限公司0371-55135753 18003832934 · [email protected]
Additional notes
DefinitionChEBI: 3-methyl-4-isoquinolinecarbonitrile is a member of isoquinolines.
Related reactions
2 records
Compound notes
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