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CAS 1190316-06-3 3-ForMyl-4-azaindole-6-carboxylic acid molecular structure lightbox
CAS RN: 1190316-06-3

3-ForMyl-4-azaindole-6-carboxylic acid

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Batchno.20260324 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1190316-06-3
  • Purity/Analytical Methods: >99.0%
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1190316-06-3 / 3-formyl-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid

3-formyl-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid | 3-formyl-1H-pyrrolo(3,2-b)pyridine-6-carboxylic acid | RefChem:502040

Standard CAS: 1190316-06-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1190316-06-3
Multi CAS
No
Molecular Formula
C9H6N2O3
Molecular Weight
190.160000
Exact Mass
190.037842
SMILES
C1=C(C=NC2=C1NC=C2C=O)C(=O)O
InChI
InChI=1S/C9H6N2O3/c12-4-6-3-10-7-1-5(9(13)14)2-11-8(6)7/h1-4,10H,(H,13,14)
InChIKey
ZDUDEJITPSMUBY-UHFFFAOYSA-N
Synonyms
3-formyl-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid 3-formyl-1H-pyrrolo(3,2-b)pyridine-6-carboxylic acid RefChem:502040 985-469-8 3-FORMYL-4-AZAINDOLE-6-CARBOXYLIC ACID

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
48.44
TPSA
83.05

LogP / Solubility

WLOGP
1.07
MLOGP
0.94
XLogP3
0.1
Consensus LogP
0.7
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

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

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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