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CAS 1021298-68-9 2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)Methyl)benzonitrile molecular structure lightbox
CAS RN: 1021298-68-9

2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)Methyl)benzonitrile

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251215 1g In stock Shanghai Inquiry
Batchno.20250209 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
Batchno.20251106 25g In stock Tianjin Inquiry
Batchno.20250915 5g In stock Shanghai Inquiry
  • Product code: SSC-003400
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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: 1g, 5g, 10g, 25g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 8
  • 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 1021298-68-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 5 In Stock Hong Kong Inquiry
1g ≥95% 5 In Stock Shenzhen Inquiry
5g -- 3 In Stock Hong Kong Inquiry
5g ≥95% 3 In Stock Hong Kong Inquiry
10g -- 3 In Stock Shanghai Inquiry
10g ≥95% 3 In Stock Shenzhen Inquiry
25g -- 1 In Stock Shenzhen Inquiry
25g ≥95% 1 In Stock Shenzhen Inquiry
0.1g -- 0 Out of Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g -- 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1021298-68-9 / 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzonitrile

2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzonitrile | 2-Fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzonitrile | 5-[(3,4-Dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzonitrile

Standard CAS: 1021298-68-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1021298-68-9
Multi CAS
Yes
Molecular Formula
C16H10FN3O
Molecular Weight
279.270000
Exact Mass
279.080790
SMILES
C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=C(C=C3)F)C#N
InChI
InChI=1S/C16H10FN3O/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(21)20-19-15/h1-7H,8H2,(H,20,21)
InChIKey
LCPWJQRZOHAMOZ-UHFFFAOYSA-N
Synonyms
2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzonitrile 2-Fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzonitrile 5-[(3,4-Dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzonitrile 5-((3,4-Dihydro-4-oxo-1-phthalazinyl)methyl)-2-fluorobenzonitrile RefChem:472418

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.28
TPSA
69.54

LogP / Solubility

WLOGP
2.52
MLOGP
2.23
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P261, P272, P280, P302+P352, P319, P321, P333+P317, P362+P364, and P501

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