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CAS 2629316-05-6 1H-Isoindole-1,3(2H)-dione, 2-[(7-bromo-3,4-dihydro-4-oxo-1-phthalazinyl)methyl]- molecular structure lightbox
CAS RN: 2629316-05-6

1H-Isoindole-1,3(2H)-dione, 2-[(7-bromo-3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-

  • Product code: SSC-123651
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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: 5g, 0.1g, 0.25g, 1g, 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 5
  • 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 2629316-05-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 5 In Stock Shanghai Inquiry
0.1g ≥95% 1 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Hong Kong Inquiry
1g ≥95% 1 In Stock Beijing Inquiry
10g ≥95% 1 In Stock Hong Kong Inquiry

2629316-05-6 / 2-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]isoindole-1,3-dione

Standard CAS: 2629316-05-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2629316-05-6
Multi CAS
No
Molecular Formula
C17H10BrN3O3
Molecular Weight
384.200000
Exact Mass
382.990550
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=NNC(=O)C4=C3C=C(C=C4)Br
InChI
InChI=1S/C17H10BrN3O3/c18-9-5-6-10-13(7-9)14(19-20-15(10)22)8-21-16(23)11-3-1-2-4-12(11)17(21)24/h1-7H,8H2,(H,20,22)
InChIKey
ZGKAWDVPQSTPMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.71
TPSA
83.13

LogP / Solubility

WLOGP
2.48
MLOGP
2.21
XLogP3
2.4
Consensus LogP
2.36
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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