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CAS 149323-68-2 4-(2-FORMYL-PYRROL-1-YL)-BENZOIC ACID molecular structure lightbox
CAS RN: 149323-68-2

4-(2-FORMYL-PYRROL-1-YL)-BENZOIC ACID

  • Product code: SSC-059348
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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: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 149323-68-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g >95% 1 In Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry
10g >95% 0 Out of Stock Hong Kong Inquiry

149323-68-2 / 4-(2-formylpyrrol-1-yl)benzoic acid

Standard CAS: 149323-68-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
149323-68-2
Multi CAS
No
Molecular Formula
C12H9NO3
Molecular Weight
215.200000
Exact Mass
215.058243
SMILES
C1=CN(C(=C1)C=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H9NO3/c14-8-11-2-1-7-13(11)10-5-3-9(4-6-10)12(15)16/h1-8H,(H,15,16)
InChIKey
GUXYMXAQOPCVLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.12
TPSA
59.3

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
1.6
Consensus LogP
1.78
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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