CAS RN: 1190310-82-7
Methyl 3-bromo-7-azaindol…
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260621 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1190310-82-7
- Purity/Analytical Methods: >99.0%
1190310-82-7 / methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate | METHYL 3-BROMO-7-AZAINDOLE-4-CARBOXYLATE | MFCD12962695
Basic Information
CAS
1190310-82-7
Multi CAS
No
Molecular Formula
C9H7BrN2O2
Molecular Weight
255.070000
Exact Mass
253.969090
SMILES
COC(=O)C1=C2C(=CNC2=NC=C1)Br
InChI
InChI=1S/C9H7BrN2O2/c1-14-9(13)5-2-3-11-8-7(5)6(10)4-12-8/h2-4H,1H3,(H,11,12)
InChIKey
UFCOEIYKKJULJF-UHFFFAOYSA-N
Synonyms
methyl 3-bromo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
METHYL 3-BROMO-7-AZAINDOLE-4-CARBOXYLATE
MFCD12962695
1H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID, 3-BROMO-, METHYL ESTER
DTXSID10696599
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
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