CAS RN: 1194-97-4
Methyl 5-Methyl-1H-pyrrole-2-carboxylate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-019948
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: 5g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1194-97-4 / methyl 5-methyl-1H-pyrrole-2-carboxylate
methyl 5-methyl-1H-pyrrole-2-carboxylate | 1H-pyrrole-2-carboxylic acid, 5-methyl-, methyl ester | DTXSID40299996
Basic Information
CAS
1194-97-4
Multi CAS
Yes
Molecular Formula
C7H9NO2
Molecular Weight
139.150000
Exact Mass
139.063329
SMILES
CC1=CC=C(N1)C(=O)OC
InChI
InChI=1S/C7H9NO2/c1-5-3-4-6(8-5)7(9)10-2/h3-4,8H,1-2H3
InChIKey
CQYALQAMQXUBRO-UHFFFAOYSA-N
Synonyms
methyl 5-methyl-1H-pyrrole-2-carboxylate
1H-pyrrole-2-carboxylic acid, 5-methyl-, methyl ester
DTXSID40299996
RefChem:157694
DTXCID00251131
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.87
TPSA
42.09
LogP / Solubility
WLOGP
1.11
MLOGP
0.97
XLogP3
1.3
Consensus LogP
1.13
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H303 (50%): May be 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, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
