CAS RN: 1190318-72-9
3-BroMo-4-azaindole-5-carboxylic acid Methyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260528 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1190318-72-9
- Purity/Analytical Methods: >99.0%
1190318-72-9 / methyl 3-bromo-1H-pyrrolo[3,2-b]pyridine-5-carboxylate
methyl 3-bromo-1H-pyrrolo[3,2-b]pyridine-5-carboxylate | methyl 3-bromo-1H-pyrrolo(3,2-b)pyridine-5-carboxylate | RefChem:815295
Basic Information
CAS
1190318-72-9
Multi CAS
No
Molecular Formula
C9H7BrN2O2
Molecular Weight
255.070000
Exact Mass
253.969090
SMILES
COC(=O)C1=NC2=C(C=C1)NC=C2Br
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)7-3-2-6-8(12-7)5(10)4-11-6/h2-4,11H,1H3
InChIKey
SWSMFBGGCLRYOC-UHFFFAOYSA-N
Synonyms
methyl 3-bromo-1H-pyrrolo[3,2-b]pyridine-5-carboxylate
methyl 3-bromo-1H-pyrrolo(3,2-b)pyridine-5-carboxylate
RefChem:815295
850-126-2
3-BROMO-4-AZAINDOLE-5-CARBOXYLIC ACID METHYL ESTER
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.13
TPSA
54.98
LogP / Solubility
WLOGP
2.11
MLOGP
1.87
XLogP3
1.9
Consensus LogP
1.96
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
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
![CAS 1190318-93-4 4-broMo-1H-pyrrolo[2,3-c]pyridin-2(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1190318-93-4.gif)
