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CAS 106352-01-6 3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YLMETHYL)-BENZOIC ACID molecular structure lightbox
CAS RN: 106352-01-6

3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YLMETHYL)-BENZOIC ACID

  • Product code: SSC-008046
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 106352-01-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

106352-01-6 / 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid | 3-((1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl)benzoic acid | RefChem:488093

Standard CAS: 106352-01-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106352-01-6
Multi CAS
Yes
Molecular Formula
C16H11NO4
Molecular Weight
281.260000
Exact Mass
281.068808
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC(=CC=C3)C(=O)O
InChI
InChI=1S/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21)
InChIKey
ZUWJKVVWOLYFRK-UHFFFAOYSA-N
Synonyms
3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid 3-((1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl)benzoic acid RefChem:488093 107-456-0 3-((1,3-Dioxoisoindolin-2-yl)methyl)benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.05
TPSA
74.68

LogP / Solubility

WLOGP
2.18
MLOGP
1.93
XLogP3
1.9
Consensus LogP
2
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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