CAS RN: 79068-31-8
1H-Pyrrole-2-carboxylicacid,3-hydroxy-,methylester(9CI)
- Product code: SSC-188287
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 |
79068-31-8 / methyl 3-hydroxy-1H-pyrrole-2-carboxylate
Basic Information
CAS
79068-31-8
Multi CAS
Yes
Molecular Formula
C6H7NO3
Molecular Weight
141.120000
Exact Mass
141.042593
InChI
InChI=1S/C6H7NO3/c1-10-6(9)5-4(8)2-3-7-5/h2-3,7-8H,1H3
InChIKey
WDPQPKMCONIREA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
33.8
TPSA
62.32
LogP / Solubility
WLOGP
0.51
MLOGP
0.44
XLogP3
1.1
Consensus LogP
0.68
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.12
Class (SILICOS-IT)
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)
-3.22
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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Butanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-,phenylmethyl ester, (3S)-
- CAS RN: 79069-16-2
- Product Code: SSC-188298
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![CAS 79069-16-2 Butanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-,phenylmethyl ester, (3S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/79069-16-2.gif)
