![CAS 147071-00-9 METHYL 1H-PYRROLO[2,3-C]PYRIDINE-5-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/147071-00-9.gif)
CAS RN: 147071-00-9
METHYL 1H-PYRROLO[2,3-C]PYRIDINE-5-CARBOXYLATE
- Product code: SSC-057915
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
147071-00-9 / methyl 1H-pyrrolo[2,3-c]pyridine-5-carboxylate
Basic Information
CAS
147071-00-9
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
COC(=O)C1=NC=C2C(=C1)C=CN2
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)7-4-6-2-3-10-8(6)5-11-7/h2-5,10H,1H3
InChIKey
JKZKPRSBRUHIER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.43
TPSA
54.98
LogP / Solubility
WLOGP
1.35
MLOGP
1.18
XLogP3
1.2
Consensus LogP
1.24
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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