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CAS 1184916-94-6 1-oxo-1,2-dihydroisoquinoline-6-carbonitrile molecular structure lightbox
CAS RN: 1184916-94-6

1-oxo-1,2-dihydroisoquinoline-6-carbonitrile

  • Product code: SSC-018268
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1184916-94-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 1 In Stock Beijing Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1184916-94-6 / 1-oxo-2H-isoquinoline-6-carbonitrile

1-oxo-1,2-dihydroisoquinoline-6-carbonitrile | 1-Hydroxyisoquinoline-6-carbonitrile | 1-oxo-2H-isoquinoline-6-carbonitrile

Standard CAS: 1184916-94-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1184916-94-6
Multi CAS
Yes
Molecular Formula
C10H6N2O
Molecular Weight
170.170000
Exact Mass
170.048013
SMILES
C1=CC2=C(C=CNC2=O)C=C1C#N
InChI
InChI=1S/C10H6N2O/c11-6-7-1-2-9-8(5-7)3-4-12-10(9)13/h1-5H,(H,12,13)
InChIKey
CYMWXJNXVVCPRZ-UHFFFAOYSA-N
Synonyms
1-oxo-1,2-dihydroisoquinoline-6-carbonitrile 1-Hydroxyisoquinoline-6-carbonitrile 1-oxo-2H-isoquinoline-6-carbonitrile MFCD22375647 SCHEMBL28216892

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.28
TPSA
56.65

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.1
Consensus LogP
1.24
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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