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CAS 1190312-84-5 3-Nitro-4-azaindole-6-carboxylic acid molecular structure lightbox
CAS RN: 1190312-84-5

3-Nitro-4-azaindole-6-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250115 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1190312-84-5
  • Purity/Analytical Methods: >99.0%
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1190312-84-5 / 3-nitro-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid

3-nitro-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid | 3-NITRO-4-AZAINDOLE-6-CARBOXYLIC ACID | DTXSID901222898

Standard CAS: 1190312-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1190312-84-5
Multi CAS
No
Molecular Formula
C8H5N3O4
Molecular Weight
207.140000
Exact Mass
207.028006
SMILES
C1=C(C=NC2=C1NC=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H5N3O4/c12-8(13)4-1-5-7(10-2-4)6(3-9-5)11(14)15/h1-3,9H,(H,12,13)
InChIKey
HVLTYCFBJVUXIL-UHFFFAOYSA-N
Synonyms
3-nitro-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid 3-NITRO-4-AZAINDOLE-6-CARBOXYLIC ACID DTXSID901222898 3-Nitro-1H pyrrolo[3,2 b]pyridine-6 carboxylic acid 3-nitro-1H-pyrrolo[3,2-b]pyridine-6-carboxylicacid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
49.71
TPSA
109.12

LogP / Solubility

WLOGP
1.17
MLOGP
1.03
XLogP3
0.4
Consensus LogP
0.87
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-3.15

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

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