CAS RN: 1060816-80-9
3-Iodo-7-azaindole-5-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250416 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1060816-80-9
- Purity/Analytical Methods: >99.0%
1060816-80-9 / 3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
3-IODO-7-AZAINDOLE-5-CARBOXYLIC ACID | 3-IODO-1H-PYRROLO[2,3-B]PYRIDINE-5-CARBOXYLIC ACID | MFCD10698484
Basic Information
CAS
1060816-80-9
Multi CAS
No
Molecular Formula
C8H5IN2O2
Molecular Weight
288.040000
Exact Mass
287.939570
SMILES
C1=C(C=NC2=C1C(=CN2)I)C(=O)O
InChI
InChI=1S/C8H5IN2O2/c9-6-3-11-7-5(6)1-4(2-10-7)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
FNQBSSMJOSBURI-UHFFFAOYSA-N
Synonyms
3-IODO-7-AZAINDOLE-5-CARBOXYLIC ACID
3-IODO-1H-PYRROLO[2,3-B]PYRIDINE-5-CARBOXYLIC ACID
MFCD10698484
SCHEMBL20292915
DTXSID901221002
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.77
TPSA
65.98
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.5
Consensus LogP
1.67
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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